From facfeff8b038e4dc5aa4db5d4a30b76cb1756dfa Mon Sep 17 00:00:00 2001 From: jrudz Date: Fri, 9 Feb 2024 10:04:49 +0100 Subject: [PATCH 01/25] grab the FE params --- atomisticparsers/gromacs/parser.py | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 032f36da..586c0fda 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1250,6 +1250,27 @@ def parse_workflow(self): else: method["thermodynamic_ensemble"] = "NVE" + # Free energy calculations + gromacs_FE_parameters = [ + "free-energy", + "sc-power", + "sc-alpha", + "sc-r-power", + "init-lambda-state", + "vdw-lambdas", + "delta-lamda", + "calc-lambda-neighbors", + "nstdhdl", + "dhdl-print-energy", + "couple-moltype", + "couple-lambda0", + "couple-lambda1", + "couple-intramol", + ] + FE_dict = { + input_parameters.get(param, None) for param in gromacs_FE_parameters + } + print(FE_dict) self.parse_md_workflow(dict(method=method, results=results)) def parse_input(self): From 6d13c7faee42699189d22618f7db8c22627974ee Mon Sep 17 00:00:00 2001 From: jrudz Date: Mon, 12 Feb 2024 11:45:19 +0100 Subject: [PATCH 02/25] first changes --- atomisticparsers/gromacs/parser.py | 41 +++++++++++++++++++++++------- 1 file changed, 32 insertions(+), 9 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 586c0fda..237d44b5 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1252,23 +1252,46 @@ def parse_workflow(self): # Free energy calculations gromacs_FE_parameters = [ - "free-energy", - "sc-power", - "sc-alpha", - "sc-r-power", - "init-lambda-state", + "free-energy", # yes if interpolating between topologies, no?? + "expanded", # for jumping between models...do not support? + "init-lambda", # default -1 + "delta-lamda", # default 0 + "init-lambda-state", # ?? + # various scalings for interaction types + "fep-lambdas", + "coul-lambdas", "vdw-lambdas", - "delta-lamda", + "bonded-lambdas", + "restraint-lambdas", + "mass-lambdas", + "temperature-lambdas", "calc-lambda-neighbors", - "nstdhdl", - "dhdl-print-energy", + # scaling function parameters, needed? + "sc-function", + "sc-alpha", + "sc-r-power", + "sc-coul", + "sc-power", + "sc-sigma", + "sc-gapsys-scale-linpoint-lj", + "sc-gapsys-scale-linpoint-q", + "sc-gapsys-sigma-lj", "couple-moltype", "couple-lambda0", "couple-lambda1", "couple-intramol", + "nstdhdl", + "dhdl-derivatives", + "dhdl-print-energy", + "separate-dhdl-file", + "dh-hist-size", + "dh-hist-spacing", + # where are the output FEs? + # naming? Alchemical trans? FE calc? ] FE_dict = { - input_parameters.get(param, None) for param in gromacs_FE_parameters + param: input_parameters.get(param, None) + for param in gromacs_FE_parameters } print(FE_dict) self.parse_md_workflow(dict(method=method, results=results)) From 0b1da67c5bb4e6652dc90ca64a952c2b1dbd4755 Mon Sep 17 00:00:00 2001 From: jrudz Date: Wed, 14 Feb 2024 14:59:21 +0100 Subject: [PATCH 03/25] first FE parsing draft --- atomisticparsers/gromacs/parser.py | 121 ++++++++++++++++++----------- 1 file changed, 77 insertions(+), 44 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 237d44b5..ffbcbf8f 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1250,50 +1250,83 @@ def parse_workflow(self): else: method["thermodynamic_ensemble"] = "NVE" - # Free energy calculations - gromacs_FE_parameters = [ - "free-energy", # yes if interpolating between topologies, no?? - "expanded", # for jumping between models...do not support? - "init-lambda", # default -1 - "delta-lamda", # default 0 - "init-lambda-state", # ?? - # various scalings for interaction types - "fep-lambdas", - "coul-lambdas", - "vdw-lambdas", - "bonded-lambdas", - "restraint-lambdas", - "mass-lambdas", - "temperature-lambdas", - "calc-lambda-neighbors", - # scaling function parameters, needed? - "sc-function", - "sc-alpha", - "sc-r-power", - "sc-coul", - "sc-power", - "sc-sigma", - "sc-gapsys-scale-linpoint-lj", - "sc-gapsys-scale-linpoint-q", - "sc-gapsys-sigma-lj", - "couple-moltype", - "couple-lambda0", - "couple-lambda1", - "couple-intramol", - "nstdhdl", - "dhdl-derivatives", - "dhdl-print-energy", - "separate-dhdl-file", - "dh-hist-size", - "dh-hist-spacing", - # where are the output FEs? - # naming? Alchemical trans? FE calc? - ] - FE_dict = { - param: input_parameters.get(param, None) - for param in gromacs_FE_parameters - } - print(FE_dict) + free_energy = input_parameters.get("free-energy", "") + free_energy = free_energy.lower() if free_energy else "" + expanded = input_parameters.get("expanded", "") + expanded = expanded.lower() if expanded else "" + delta_lambda = int(input_parameters.get("delta-lamda", -1)) + if free_energy == "yes" and expanded == "yes": + self.logger.warning( + "storage of expanded ensemble simulation data not supported, skipping storage of free energy perturbation parameters" + ) + elif free_energy == "yes" and delta_lambda == "no": + self.logger.warning( + "Only fixed state free energy perturbation calculations are explicitly supported, skipping storage of free energy perturbation parameters." + ) + elif free_energy == "yes": + lambda_key_map = { + "fep": "output", + "coul": "coulomb", + "vdw": "vdw", + "bonded": "bonded", + "restraint": "restraint", + "mass": "mass", + "temperature": "temperature", + } + lambdas = { + key: input_parameters.get(f"{key}-lambdas", []) + for key in lambda_key_map.keys() + } + free_energy["lambdas"] = [ + {"kind": nomad_key, "value": lambdas[gromacs_key]} + for gromacs_key, nomad_key in lambda_key_map.items() + if lambdas[gromacs_key] + ] + + atoms_info = self.traj_parser._results["atoms_info"] + atoms_moltypes = np.array(atoms_info["moltypes"]) + couple_moltype = input_parameters.get( + "couple-moltype", "" + ) ## TODO generalize to multiple moltypes + n_atoms = len(atoms_moltypes) + indices = [ + index + for index in range(n_atoms) + if atoms_moltypes[index] == couple_moltype + ] + indices = ( + range(n_atoms) if couple_moltype.lower() == "system" else indices + ) + free_energy["indices"] = indices + + couple_vdw_map = {"vdw-q": "on", "vdw": "on", "q": "off", "none": "off"} + couple_coloumb_map = { + "vdw-q": "on", + "vdw": "off", + "q": "on", + "none": "off", + } + couple_initial = input_parameters.get("couple-lambda0", "").lower() + couple_final = input_parameters.get("couple-lambda1", "").lower() + free_energy["initial_state_vdw"] = couple_vdw_map[couple_initial] + free_energy["final_state_vdw"] = couple_vdw_map[couple_final] + free_energy["initial_state_coloumb"] = couple_coloumb_map[ + couple_initial + ] + free_energy["final_state_coloumb"] = couple_coloumb_map[couple_final] + + couple_intramolecular = input_parameters.get( + "couple-intramol", "" + ).lower() + free_energy["final_state_bonded"] = "on" + free_energy["initial_state_bonded"] = ( + "off" if couple_intramolecular == "yes" else "no" + ) + + method["free_energy_perturbation_parameters"] = free_energy_parameters + + # TODO add the reading of free energies from xvg file + self.parse_md_workflow(dict(method=method, results=results)) def parse_input(self): From f56ed8c2e97fabdd6b0464cbb1810372a162081a Mon Sep 17 00:00:00 2001 From: jrudz Date: Thu, 15 Feb 2024 09:41:34 +0100 Subject: [PATCH 04/25] lambdas and indices parsed --- atomisticparsers/gromacs/parser.py | 36 +++++++++++++++++++----------- 1 file changed, 23 insertions(+), 13 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index ffbcbf8f..3f4cb3bb 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1250,6 +1250,8 @@ def parse_workflow(self): else: method["thermodynamic_ensemble"] = "NVE" + # Free Energy Perturbation Calculations + free_energy_parameters = {} free_energy = input_parameters.get("free-energy", "") free_energy = free_energy.lower() if free_energy else "" expanded = input_parameters.get("expanded", "") @@ -1274,10 +1276,13 @@ def parse_workflow(self): "temperature": "temperature", } lambdas = { - key: input_parameters.get(f"{key}-lambdas", []) + key: input_parameters.get(f"{key}-lambdas", "") for key in lambda_key_map.keys() } - free_energy["lambdas"] = [ + lambdas = { + key: [float(i) for i in val.split()] for key, val in lambdas.items() + } + free_energy_parameters["lambdas"] = [ {"kind": nomad_key, "value": lambdas[gromacs_key]} for gromacs_key, nomad_key in lambda_key_map.items() if lambdas[gromacs_key] @@ -1297,7 +1302,7 @@ def parse_workflow(self): indices = ( range(n_atoms) if couple_moltype.lower() == "system" else indices ) - free_energy["indices"] = indices + free_energy_parameters["indices"] = indices couple_vdw_map = {"vdw-q": "on", "vdw": "on", "q": "off", "none": "off"} couple_coloumb_map = { @@ -1306,21 +1311,26 @@ def parse_workflow(self): "q": "on", "none": "off", } - couple_initial = input_parameters.get("couple-lambda0", "").lower() - couple_final = input_parameters.get("couple-lambda1", "").lower() - free_energy["initial_state_vdw"] = couple_vdw_map[couple_initial] - free_energy["final_state_vdw"] = couple_vdw_map[couple_final] - free_energy["initial_state_coloumb"] = couple_coloumb_map[ + couple_initial = input_parameters.get("couple-lambda0", "none").lower() + couple_final = input_parameters.get("couple-lambda1", "vdw-q").lower() + + free_energy_parameters["initial_state_vdw"] = couple_vdw_map[ couple_initial ] - free_energy["final_state_coloumb"] = couple_coloumb_map[couple_final] + free_energy_parameters["final_state_vdw"] = couple_vdw_map[couple_final] + free_energy_parameters["initial_state_coloumb"] = couple_coloumb_map[ + couple_initial + ] + free_energy_parameters["final_state_coloumb"] = couple_coloumb_map[ + couple_final + ] couple_intramolecular = input_parameters.get( - "couple-intramol", "" + "couple-intramol", "on" ).lower() - free_energy["final_state_bonded"] = "on" - free_energy["initial_state_bonded"] = ( - "off" if couple_intramolecular == "yes" else "no" + free_energy_parameters["final_state_bonded"] = "on" + free_energy_parameters["initial_state_bonded"] = ( + "off" if couple_intramolecular == "yes" else "on" ) method["free_energy_perturbation_parameters"] = free_energy_parameters From 90b3bc10c7a4201196511f6b1d3c29fba8733863 Mon Sep 17 00:00:00 2001 From: jrudz Date: Thu, 15 Feb 2024 10:34:50 +0100 Subject: [PATCH 05/25] problem w kind def --- atomisticparsers/gromacs/parser.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 3f4cb3bb..713c04af 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1282,6 +1282,11 @@ def parse_workflow(self): lambdas = { key: [float(i) for i in val.split()] for key, val in lambdas.items() } + # free_energy_parameters["lambdas"] = [ + # {"kind": nomad_key, "value": lambdas[gromacs_key]} + # for gromacs_key, nomad_key in lambda_key_map.items() + # if lambdas[gromacs_key] + # ] free_energy_parameters["lambdas"] = [ {"kind": nomad_key, "value": lambdas[gromacs_key]} for gromacs_key, nomad_key in lambda_key_map.items() From 7a8eb416716e15bd0b2f4283f266f1ef9a4ef6b8 Mon Sep 17 00:00:00 2001 From: jrudz Date: Mon, 19 Feb 2024 15:47:51 +0100 Subject: [PATCH 06/25] fixing/generalizing couple-moltype --- atomisticparsers/gromacs/parser.py | 24 +++++++++++++++++++----- 1 file changed, 19 insertions(+), 5 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 713c04af..d81d8e80 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1282,17 +1282,31 @@ def parse_workflow(self): lambdas = { key: [float(i) for i in val.split()] for key, val in lambdas.items() } - # free_energy_parameters["lambdas"] = [ - # {"kind": nomad_key, "value": lambdas[gromacs_key]} - # for gromacs_key, nomad_key in lambda_key_map.items() - # if lambdas[gromacs_key] - # ] free_energy_parameters["lambdas"] = [ {"kind": nomad_key, "value": lambdas[gromacs_key]} for gromacs_key, nomad_key in lambda_key_map.items() if lambdas[gromacs_key] ] + # atoms_info = self.traj_parser._results["atoms_info"] + # atoms_moltypes = np.array(atoms_info["moltypes"]) + # couple_moltype = input_parameters.get("couple-moltype", "") + # print(couple_moltype) + # ## TODO generalize to multiple moltypes -- now test this + # n_atoms = len(atoms_moltypes) + # indices = [] + # if len(couple_moltype) == 1 and couple_moltype.lower() == "system": + # indices.append(range(n_atoms)) + # else: + # for moltype in couple_moltype: + # indices.append( + # [ + # index + # for index in range(n_atoms) + # if atoms_moltypes[index] == moltype + # ] + # ) + atoms_info = self.traj_parser._results["atoms_info"] atoms_moltypes = np.array(atoms_info["moltypes"]) couple_moltype = input_parameters.get( From 3e52c9f2e72998926eb96fe95faf8c7407f93064 Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 20 Feb 2024 13:35:29 +0100 Subject: [PATCH 07/25] added initial mdp parser, next integrate input parameters --- atomisticparsers/gromacs/parser.py | 119 ++++++++++++++++++++++++++++- 1 file changed, 117 insertions(+), 2 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index d81d8e80..d1c3b62b 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -248,6 +248,42 @@ def get_tpstat_settings(self): ) +class GromacsMdpParser(TextParser): + def __init__(self): + super().__init__(None) + + def init_quantities(self): + def str_to_input_parameters(val_in): + re_array = re.compile(r"\s*([\w\-]+)\[[\d ]+\]\s*=\s*\{*(.+)") + re_scalar = re.compile(r"\s*([\w\-]+)\s*[=:]\s*(.+)") + parameters = dict() + val = val_in.split("\n") + val = [line.strip() for line in val] + for val_n in val: + val_scalar = re_scalar.match(val_n) + if val_scalar: + parameters[val_scalar.group(1)] = val_scalar.group(2) + continue + val_array = re_array.match(val_n) + if val_array: + parameters.setdefault(val_array.group(1), []) + value = [ + float(v) for v in val_array.group(2).rstrip("}").split(",") + ] + parameters[val_array.group(1)].append( + value[0] if len(value) == 1 else value + ) + return parameters + + self._quantities = [ + Quantity( + "input_parameters", + r"([\s\S]+)", + str_operation=str_to_input_parameters, + ), + ] + + class GromacsEDRParser(FileParser): def __init__(self): super().__init__(None) @@ -604,6 +640,8 @@ def __init__(self): self.log_parser = GromacsLogParser() self.traj_parser = GromacsMDAnalysisParser() self.energy_parser = GromacsEDRParser() + self.mdp_parser = GromacsMdpParser() + self.input_parameters = {} self._gro_energy_units = ureg.kilojoule * MOL self._thermo_ignore_list = ["Time", "Box-X", "Box-Y", "Box-Z"] self._base_calc_map = { @@ -640,6 +678,73 @@ def __init__(self): ] super().__init__() + def get_pbc(self): + pbc = self.get("input_parameters", {}).get("pbc", "xyz") + return ["x" in pbc, "y" in pbc, "z" in pbc] + + def get_sampling_settings(self): + input_parameters = self.get("input_parameters", {}) + integrator = input_parameters.get("integrator", "md").lower() + if integrator in ["l-bfgs", "cg", "steep"]: + sampling_method = "geometry_optimization" + elif integrator in ["bd"]: + sampling_method = "langevin_dynamics" + else: + sampling_method = "molecular_dynamics" + + ensemble_type = "NVE" if sampling_method == "molecular_dynamics" else None + tcoupl = input_parameters.get("tcoupl", "no").lower() + if tcoupl != "no": + ensemble_type = "NVT" + pcoupl = input_parameters.get("pcoupl", "no").lower() + if pcoupl != "no": + ensemble_type = "NPT" + + return dict( + sampling_method=sampling_method, + integrator_type=integrator, + ensemble_type=ensemble_type, + ) + + def get_tpstat_settings(self): + input_parameters = self.get("input_parameters", {}) + target_t = input_parameters.get("ref-t", 0) * ureg.kelvin + + thermostat_type = None + tcoupl = input_parameters.get("tcoupl", "no").lower() + if tcoupl != "no": + thermostat_type = ( + "Velocity Rescaling" if tcoupl == "v-rescale" else tcoupl.title() + ) + + thermostat_tau = input_parameters.get("tau-t", 0) * ureg.ps + + # TODO infer langevin_gamma [s] from bd_fric + # bd_fric = self.get('bd-fric', 0, unit='amu/ps') + langevin_gamma = None + + target_p = input_parameters.get("ref-p", 0) * ureg.bar + # if P is array e.g. for non-isotropic pressures, get average since metainfo is float + if hasattr(target_p, "shape"): + target_p = np.average(target_p) + + barostat_type = None + pcoupl = input_parameters.get("pcoupl", "no").lower() + if pcoupl != "no": + barostat_type = pcoupl.title() + + barostat_tau = input_parameters.get("tau-p", 0) * ureg.ps + + return dict( + target_t=target_t, + thermostat_type=thermostat_type, + thermostat_tau=thermostat_tau, + target_p=target_p, + barostat_type=barostat_type, + barostat_tau=barostat_tau, + langevin_gamma=langevin_gamma, + ) + def get_gromacs_file(self, ext): files = [d for d in self._gromacs_files if d.endswith(ext)] @@ -822,7 +927,7 @@ def get_composition(children_names): traj_steps = [n * traj_sampling_rate for n in range(n_frames)] self.trajectory_steps = traj_steps - pbc = self.log_parser.get_pbc() + pbc = self.get_pbc() self._system_time_map = {} for step in self.trajectory_steps: n = traj_steps.index(step) @@ -1378,7 +1483,7 @@ def parse_input(self): sec_control_parameters = x_gromacs_section_control_parameters() sec_run.x_gromacs_section_control_parameters = sec_control_parameters input_parameters = self.log_parser.get("input_parameters", {}) - input_parameters.update(self.log_parser.get("header", {})) + input_parameters.update(self.get("header", {})) for key, val in input_parameters.items(): key = ( "x_gromacs_inout_control_%s" @@ -1436,6 +1541,16 @@ def parse(self, filepath, archive, logger): sec_run.x_gromacs_parallel_task_nr = host_info[1] sec_run.x_gromacs_number_of_tasks = host_info[2] + # parser the input parameters + # self.mdp_parser.mainfile = self.get_gromacs_file( + # "mdp" + # ) # TODO we should really look for mdout.mdp as default + # self.input_parameters = self.mdp_parser.get("input_parameters", {}) + self.input_parameters = {} + for key, param in self.log_parser.get("input_parameters", {}).items(): + if key not in self.input_parameters: + self.input_parameters[key] = param + topology_file = self.get_gromacs_file("tpr") # I have no idea if output trajectory file can be specified in input trr_file = self.get_gromacs_file("trr") From 1dd00536336fbc5b11499a4b82407e927c4b4377 Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 20 Feb 2024 16:49:33 +0100 Subject: [PATCH 08/25] merged input_parameters --- atomisticparsers/gromacs/parser.py | 282 ++++++++++++++--------------- 1 file changed, 140 insertions(+), 142 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index d1c3b62b..32cf57d2 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -180,72 +180,72 @@ def str_to_step_info(val_in): Quantity("time_end", r"Finished \S+ on rank \d+ (.+)", flatten=False), ] - def get_pbc(self): - pbc = self.get("input_parameters", {}).get("pbc", "xyz") - return ["x" in pbc, "y" in pbc, "z" in pbc] - - def get_sampling_settings(self): - input_parameters = self.get("input_parameters", {}) - integrator = input_parameters.get("integrator", "md").lower() - if integrator in ["l-bfgs", "cg", "steep"]: - sampling_method = "geometry_optimization" - elif integrator in ["bd"]: - sampling_method = "langevin_dynamics" - else: - sampling_method = "molecular_dynamics" - - ensemble_type = "NVE" if sampling_method == "molecular_dynamics" else None - tcoupl = input_parameters.get("tcoupl", "no").lower() - if tcoupl != "no": - ensemble_type = "NVT" - pcoupl = input_parameters.get("pcoupl", "no").lower() - if pcoupl != "no": - ensemble_type = "NPT" - - return dict( - sampling_method=sampling_method, - integrator_type=integrator, - ensemble_type=ensemble_type, - ) - - def get_tpstat_settings(self): - input_parameters = self.get("input_parameters", {}) - target_t = input_parameters.get("ref-t", 0) * ureg.kelvin - - thermostat_type = None - tcoupl = input_parameters.get("tcoupl", "no").lower() - if tcoupl != "no": - thermostat_type = ( - "Velocity Rescaling" if tcoupl == "v-rescale" else tcoupl.title() - ) - - thermostat_tau = input_parameters.get("tau-t", 0) * ureg.ps - - # TODO infer langevin_gamma [s] from bd_fric - # bd_fric = self.get('bd-fric', 0, unit='amu/ps') - langevin_gamma = None - - target_p = input_parameters.get("ref-p", 0) * ureg.bar - # if P is array e.g. for non-isotropic pressures, get average since metainfo is float - if hasattr(target_p, "shape"): - target_p = np.average(target_p) - - barostat_type = None - pcoupl = input_parameters.get("pcoupl", "no").lower() - if pcoupl != "no": - barostat_type = pcoupl.title() - - barostat_tau = input_parameters.get("tau-p", 0) * ureg.ps - - return dict( - target_t=target_t, - thermostat_type=thermostat_type, - thermostat_tau=thermostat_tau, - target_p=target_p, - barostat_type=barostat_type, - barostat_tau=barostat_tau, - langevin_gamma=langevin_gamma, - ) + # def get_pbc(self): + # pbc = self.get("input_parameters", {}).get("pbc", "xyz") + # return ["x" in pbc, "y" in pbc, "z" in pbc] + + # def get_sampling_settings(self): + # input_parameters = self.get("input_parameters", {}) + # integrator = input_parameters.get("integrator", "md").lower() + # if integrator in ["l-bfgs", "cg", "steep"]: + # sampling_method = "geometry_optimization" + # elif integrator in ["bd"]: + # sampling_method = "langevin_dynamics" + # else: + # sampling_method = "molecular_dynamics" + + # ensemble_type = "NVE" if sampling_method == "molecular_dynamics" else None + # tcoupl = input_parameters.get("tcoupl", "no").lower() + # if tcoupl != "no": + # ensemble_type = "NVT" + # pcoupl = input_parameters.get("pcoupl", "no").lower() + # if pcoupl != "no": + # ensemble_type = "NPT" + + # return dict( + # sampling_method=sampling_method, + # integrator_type=integrator, + # ensemble_type=ensemble_type, + # ) + + # def get_tpstat_settings(self): + # input_parameters = self.get("input_parameters", {}) + # target_t = input_parameters.get("ref-t", 0) * ureg.kelvin + + # thermostat_type = None + # tcoupl = input_parameters.get("tcoupl", "no").lower() + # if tcoupl != "no": + # thermostat_type = ( + # "Velocity Rescaling" if tcoupl == "v-rescale" else tcoupl.title() + # ) + + # thermostat_tau = input_parameters.get("tau-t", 0) * ureg.ps + + # # TODO infer langevin_gamma [s] from bd_fric + # # bd_fric = self.get('bd-fric', 0, unit='amu/ps') + # langevin_gamma = None + + # target_p = input_parameters.get("ref-p", 0) * ureg.bar + # # if P is array e.g. for non-isotropic pressures, get average since metainfo is float + # if hasattr(target_p, "shape"): + # target_p = np.average(target_p) + + # barostat_type = None + # pcoupl = input_parameters.get("pcoupl", "no").lower() + # if pcoupl != "no": + # barostat_type = pcoupl.title() + + # barostat_tau = input_parameters.get("tau-p", 0) * ureg.ps + + # return dict( + # target_t=target_t, + # thermostat_type=thermostat_type, + # thermostat_tau=thermostat_tau, + # target_p=target_p, + # barostat_type=barostat_type, + # barostat_tau=barostat_tau, + # langevin_gamma=langevin_gamma, + # ) class GromacsMdpParser(TextParser): @@ -679,71 +679,71 @@ def __init__(self): super().__init__() def get_pbc(self): - pbc = self.get("input_parameters", {}).get("pbc", "xyz") + pbc = self.input_parameters.get("pbc", "xyz") return ["x" in pbc, "y" in pbc, "z" in pbc] - def get_sampling_settings(self): - input_parameters = self.get("input_parameters", {}) - integrator = input_parameters.get("integrator", "md").lower() - if integrator in ["l-bfgs", "cg", "steep"]: - sampling_method = "geometry_optimization" - elif integrator in ["bd"]: - sampling_method = "langevin_dynamics" - else: - sampling_method = "molecular_dynamics" - - ensemble_type = "NVE" if sampling_method == "molecular_dynamics" else None - tcoupl = input_parameters.get("tcoupl", "no").lower() - if tcoupl != "no": - ensemble_type = "NVT" - pcoupl = input_parameters.get("pcoupl", "no").lower() - if pcoupl != "no": - ensemble_type = "NPT" - - return dict( - sampling_method=sampling_method, - integrator_type=integrator, - ensemble_type=ensemble_type, - ) - - def get_tpstat_settings(self): - input_parameters = self.get("input_parameters", {}) - target_t = input_parameters.get("ref-t", 0) * ureg.kelvin - - thermostat_type = None - tcoupl = input_parameters.get("tcoupl", "no").lower() - if tcoupl != "no": - thermostat_type = ( - "Velocity Rescaling" if tcoupl == "v-rescale" else tcoupl.title() - ) - - thermostat_tau = input_parameters.get("tau-t", 0) * ureg.ps - - # TODO infer langevin_gamma [s] from bd_fric - # bd_fric = self.get('bd-fric', 0, unit='amu/ps') - langevin_gamma = None - - target_p = input_parameters.get("ref-p", 0) * ureg.bar - # if P is array e.g. for non-isotropic pressures, get average since metainfo is float - if hasattr(target_p, "shape"): - target_p = np.average(target_p) - - barostat_type = None - pcoupl = input_parameters.get("pcoupl", "no").lower() - if pcoupl != "no": - barostat_type = pcoupl.title() - - barostat_tau = input_parameters.get("tau-p", 0) * ureg.ps - - return dict( - target_t=target_t, - thermostat_type=thermostat_type, - thermostat_tau=thermostat_tau, - target_p=target_p, - barostat_type=barostat_type, - barostat_tau=barostat_tau, - langevin_gamma=langevin_gamma, - ) + # def get_sampling_settings(self): + # input_parameters = self.get("input_parameters", {}) + # integrator = input_parameters.get("integrator", "md").lower() + # if integrator in ["l-bfgs", "cg", "steep"]: + # sampling_method = "geometry_optimization" + # elif integrator in ["bd"]: + # sampling_method = "langevin_dynamics" + # else: + # sampling_method = "molecular_dynamics" + + # ensemble_type = "NVE" if sampling_method == "molecular_dynamics" else None + # tcoupl = input_parameters.get("tcoupl", "no").lower() + # if tcoupl != "no": + # ensemble_type = "NVT" + # pcoupl = input_parameters.get("pcoupl", "no").lower() + # if pcoupl != "no": + # ensemble_type = "NPT" + + # return dict( + # sampling_method=sampling_method, + # integrator_type=integrator, + # ensemble_type=ensemble_type, + # ) + + # def get_tpstat_settings(self): + # input_parameters = self.get("input_parameters", {}) + # target_t = input_parameters.get("ref-t", 0) * ureg.kelvin + + # thermostat_type = None + # tcoupl = input_parameters.get("tcoupl", "no").lower() + # if tcoupl != "no": + # thermostat_type = ( + # "Velocity Rescaling" if tcoupl == "v-rescale" else tcoupl.title() + # ) + + # thermostat_tau = input_parameters.get("tau-t", 0) * ureg.ps + + # # TODO infer langevin_gamma [s] from bd_fric + # # bd_fric = self.get('bd-fric', 0, unit='amu/ps') + # langevin_gamma = None + + # target_p = input_parameters.get("ref-p", 0) * ureg.bar + # # if P is array e.g. for non-isotropic pressures, get average since metainfo is float + # if hasattr(target_p, "shape"): + # target_p = np.average(target_p) + + # barostat_type = None + # pcoupl = input_parameters.get("pcoupl", "no").lower() + # if pcoupl != "no": + # barostat_type = pcoupl.title() + + # barostat_tau = input_parameters.get("tau-p", 0) * ureg.ps + + # return dict( + # target_t=target_t, + # thermostat_type=thermostat_type, + # thermostat_tau=thermostat_tau, + # target_p=target_p, + # barostat_type=barostat_type, + # barostat_tau=barostat_tau, + # langevin_gamma=langevin_gamma, + # ) def get_gromacs_file(self, ext): files = [d for d in self._gromacs_files if d.endswith(ext)] @@ -795,7 +795,7 @@ def parse_thermodynamic_data(self): thermo_data = self.energy_parser else: # try to get it from log file - steps = self.log_parser.get("step", []) + steps = self.input_parameters.get("step", []) thermo_data = dict() for n, step in enumerate(steps): n = int(step.get("step_info", {}).get("Step", n)) @@ -814,7 +814,7 @@ def parse_thermodynamic_data(self): thermo_data = self.energy_parser calculation_times = thermo_data.get("Time", []) - time_step = self.log_parser.get("input_parameters", {}).get("dt") + time_step = self.input_parameters.get("dt") if time_step is None and len(calculation_times) > 1: time_step = calculation_times[1] - calculation_times[0] self.thermodynamics_steps = [ @@ -920,9 +920,7 @@ def get_composition(children_names): return formula n_frames = self.traj_parser.get("n_frames", 0) - traj_sampling_rate = self.log_parser.get("input_parameters", {}).get( - "nstxout", 1 - ) + traj_sampling_rate = self.input_parameters.get("nstxout", 1) self.n_atoms = [self.traj_parser.get_n_atoms(n) for n in range(n_frames)] traj_steps = [n * traj_sampling_rate for n in range(n_frames)] self.trajectory_steps = traj_steps @@ -1106,7 +1104,7 @@ def parse_method(self): interactions = self.traj_parser.get_interactions() self.parse_interactions(interactions, sec_model) - input_parameters = self.log_parser.get("input_parameters", {}) + input_parameters = self.input_parameters sec_force_calculations = ForceCalculations() sec_force_field.force_calculations = sec_force_calculations sec_neighbor_searching = NeighborSearching() @@ -1153,7 +1151,7 @@ def parse_method(self): def parse_workflow(self): sec_run = self.archive.run[-1] sec_calc = sec_run.get("calculation") - input_parameters = self.log_parser.get("input_parameters", {}) + input_parameters = self.input_parameters workflow = None integrator = input_parameters.get("integrator", "md").lower() @@ -1482,7 +1480,7 @@ def parse_input(self): sec_control_parameters = x_gromacs_section_control_parameters() sec_run.x_gromacs_section_control_parameters = sec_control_parameters - input_parameters = self.log_parser.get("input_parameters", {}) + input_parameters = self.input_parameters input_parameters.update(self.get("header", {})) for key, val in input_parameters.items(): key = ( @@ -1541,11 +1539,11 @@ def parse(self, filepath, archive, logger): sec_run.x_gromacs_parallel_task_nr = host_info[1] sec_run.x_gromacs_number_of_tasks = host_info[2] - # parser the input parameters - # self.mdp_parser.mainfile = self.get_gromacs_file( - # "mdp" - # ) # TODO we should really look for mdout.mdp as default - # self.input_parameters = self.mdp_parser.get("input_parameters", {}) + # parse the input parameters + self.mdp_parser.mainfile = self.get_gromacs_file( + "mdp" + ) # TODO we should really look for mdout.mdp as default + self.input_parameters = self.mdp_parser.get("input_parameters", {}) self.input_parameters = {} for key, param in self.log_parser.get("input_parameters", {}).items(): if key not in self.input_parameters: From ae3b3767a608b9b5e484323c7dc6cb93f26d88e7 Mon Sep 17 00:00:00 2001 From: jrudz Date: Wed, 21 Feb 2024 09:30:45 +0100 Subject: [PATCH 09/25] implement mdp file search --- atomisticparsers/gromacs/parser.py | 43 +++++++++++++++++++++++++----- 1 file changed, 36 insertions(+), 7 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 32cf57d2..496f3a2d 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -745,6 +745,38 @@ def get_pbc(self): # langevin_gamma=langevin_gamma, # ) + def get_mdp_file(self): + """ + Tries to find the mdp input parameters (ext = mdp) that match the mainfile calculation. + Priority is as follows: + 1. output mdp file containing both the matching mainfile name and the standard + gromacs name `mdout` + 2. file containing the standard gromacs name `mdout` + 3. input mdp file matching the mainfile name (as usual) + 4. any `.mdp` file within the directory (as usual) + """ + ext = "mdp" + std_filename = "mdout" + files = [d for d in self._gromacs_files if d.endswith(ext)] + + if len(files) == 0: + return "" + + if len(files) == 1: + return os.path.join(self._maindir, files[0]) + + for f in files: + filename = f.rsplit(".", 1)[0] + if self._basename in filename and std_filename in filename: + return os.path.join(self._maindir, f) + + for f in files: + filename = f.rsplit(".", 1)[0] + if std_filename in filename: + return os.path.join(self._maindir, f) + + return self.get_gromacs_file(ext) + def get_gromacs_file(self, ext): files = [d for d in self._gromacs_files if d.endswith(ext)] @@ -1539,13 +1571,10 @@ def parse(self, filepath, archive, logger): sec_run.x_gromacs_parallel_task_nr = host_info[1] sec_run.x_gromacs_number_of_tasks = host_info[2] - # parse the input parameters - self.mdp_parser.mainfile = self.get_gromacs_file( - "mdp" - ) # TODO we should really look for mdout.mdp as default - self.input_parameters = self.mdp_parser.get("input_parameters", {}) - self.input_parameters = {} - for key, param in self.log_parser.get("input_parameters", {}).items(): + # parse the input parameters using log file as default and mdp output or input as supplementary + self.input_parameters = self.log_parser.get("input_parameters", {}) + self.mdp_parser.mainfile = self.get_mdp_file() + for key, param in self.mdp_parser.get("input_parameters", {}).items(): if key not in self.input_parameters: self.input_parameters[key] = param From ba751859b9fc9dfec4d6de3f5d7f52345351aca7 Mon Sep 17 00:00:00 2001 From: jrudz Date: Wed, 21 Feb 2024 11:01:37 +0100 Subject: [PATCH 10/25] fixed discrepancies between log and mdp keys --- atomisticparsers/gromacs/parser.py | 57 ++++++++++++------------------ tests/test_gromacsparser.py | 2 +- 2 files changed, 24 insertions(+), 35 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 496f3a2d..8557fbb7 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1423,40 +1423,23 @@ def parse_workflow(self): if lambdas[gromacs_key] ] - # atoms_info = self.traj_parser._results["atoms_info"] - # atoms_moltypes = np.array(atoms_info["moltypes"]) - # couple_moltype = input_parameters.get("couple-moltype", "") - # print(couple_moltype) - # ## TODO generalize to multiple moltypes -- now test this - # n_atoms = len(atoms_moltypes) - # indices = [] - # if len(couple_moltype) == 1 and couple_moltype.lower() == "system": - # indices.append(range(n_atoms)) - # else: - # for moltype in couple_moltype: - # indices.append( - # [ - # index - # for index in range(n_atoms) - # if atoms_moltypes[index] == moltype - # ] - # ) - atoms_info = self.traj_parser._results["atoms_info"] atoms_moltypes = np.array(atoms_info["moltypes"]) - couple_moltype = input_parameters.get( - "couple-moltype", "" - ) ## TODO generalize to multiple moltypes + couple_moltype = input_parameters.get("couple-moltype", "").split() n_atoms = len(atoms_moltypes) - indices = [ - index - for index in range(n_atoms) - if atoms_moltypes[index] == couple_moltype - ] - indices = ( - range(n_atoms) if couple_moltype.lower() == "system" else indices - ) - free_energy_parameters["indices"] = indices + indices = [] + if len(couple_moltype) == 1 and couple_moltype[0].lower() == "system": + indices.extend(range(n_atoms)) + else: + for moltype in couple_moltype: + indices.extend( + [ + index + for index in range(n_atoms) + if atoms_moltypes[index] == moltype + ] + ) + free_energy_parameters["atom_indices"] = indices couple_vdw_map = {"vdw-q": "on", "vdw": "on", "q": "off", "none": "off"} couple_coloumb_map = { @@ -1572,11 +1555,17 @@ def parse(self, filepath, archive, logger): sec_run.x_gromacs_number_of_tasks = host_info[2] # parse the input parameters using log file as default and mdp output or input as supplementary - self.input_parameters = self.log_parser.get("input_parameters", {}) + self.input_parameters = { + key.replace("_", "-"): val.lower() if isinstance(val, str) else val + for key, val in self.log_parser.get("input_parameters", {}).items() + } self.mdp_parser.mainfile = self.get_mdp_file() for key, param in self.mdp_parser.get("input_parameters", {}).items(): - if key not in self.input_parameters: - self.input_parameters[key] = param + new_key = key.replace("_", "-") + if new_key not in self.input_parameters: + self.input_parameters[new_key] = ( + param.lower() if isinstance(param, str) else param + ) topology_file = self.get_gromacs_file("tpr") # I have no idea if output trajectory file can be specified in input diff --git a/tests/test_gromacsparser.py b/tests/test_gromacsparser.py index 5ef31e30..37e89209 100644 --- a/tests/test_gromacsparser.py +++ b/tests/test_gromacsparser.py @@ -39,7 +39,7 @@ def test_md_verbose(parser): sec_run = archive.run[0] assert sec_run.program.version == "5.1.4" sec_control = sec_run.x_gromacs_section_control_parameters - assert sec_control.x_gromacs_inout_control_coulombtype == "PME" + assert sec_control.x_gromacs_inout_control_coulombtype == "pme" assert np.shape(sec_control.x_gromacs_inout_control_deform) == (3, 3) sec_workflow = archive.workflow2 From 0ed431b9c969f2e1157bde0e5b0196e7a0c00d9a Mon Sep 17 00:00:00 2001 From: jrudz Date: Wed, 21 Feb 2024 11:26:46 +0100 Subject: [PATCH 11/25] moved MD param subsections to separate functions --- atomisticparsers/gromacs/parser.py | 351 +++++++++++++++-------------- 1 file changed, 177 insertions(+), 174 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 8557fbb7..064dea5f 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1180,6 +1180,177 @@ def parse_method(self): rcoulomb = input_parameters.get("rcoulomb", None) sec_force_calculations.coulomb_cutoff = float(rcoulomb) if rcoulomb else None + def get_thermostat_parameters(self, integrator: str = ""): + thermostat = self.input_parameters.get("tcoupl", "no").lower() + thermostat_map = { + "berendsen": "berendsen", + "v-rescale": "velocity_rescaling", + "nose-hoover": "nose_hoover", + "andersen": "andersen", + } + value = thermostat_map.get( + thermostat, + [val for key, val in thermostat_map.items() if key in thermostat], + ) + value = ( + value + if not isinstance(value, list) + else value[0] + if len(value) != 0 + else None + ) + thermostat_parameters = {} + thermostat_parameters["thermostat_type"] = value + if "sd" in integrator: + thermostat_parameters["thermostat_type"] = "langevin_goga" + if thermostat_parameters["thermostat_type"]: + reference_temperature = self.input_parameters.get("ref-t", None) + if isinstance(reference_temperature, str): + reference_temperature = float(reference_temperature.split()[0]) + reference_temperature *= ureg.kelvin if reference_temperature else None + thermostat_parameters["reference_temperature"] = reference_temperature + coupling_constant = self.input_parameters.get("tau-t", None) + if isinstance(coupling_constant, str): + coupling_constant = float(coupling_constant.split()[0]) + coupling_constant *= ureg.picosecond if coupling_constant else None + thermostat_parameters["coupling_constant"] = coupling_constant + + return thermostat_parameters + + def get_barostat_parameters(self): + barostat_parameters = {} + barostat_map = { + "berendsen": "berendsen", + "parrinello-rahman": "parrinello_rahman", + "mttk": "martyna_tuckerman_tobias_klein", + "c-rescale": "stochastic_cell_rescaling", + } + barostat = self.input_parameters.get("pcoupl", "no").lower() + value = barostat_map.get( + barostat, [val for key, val in barostat_map.items() if key in barostat] + ) + value = ( + value + if not isinstance(value, list) + else value[0] + if len(value) != 0 + else None + ) + barostat_parameters["barostat_type"] = value + if barostat_parameters["barostat_type"]: + couplingtype = self.input_parameters.get("pcoupltype", None).lower() + couplingtype_map = { + "isotropic": "isotropic", + "semiisotropic": "semi_isotropic", + "anisotropic": "anisotropic", + } + value = couplingtype_map.get( + couplingtype, + [val for key, val in couplingtype_map.items() if key in couplingtype], + ) + barostat_parameters["coupling_type"] = ( + value[0] if isinstance(value, list) else value + ) + taup = self.input_parameters.get("tau-p", None) + barostat_parameters["coupling_constant"] = ( + np.ones(shape=(3, 3)) * float(taup) * ureg.picosecond if taup else None + ) + refp = self.input_parameters.get("ref-p", None) + barostat_parameters["reference_pressure"] = ( + refp * ureg.bar if refp is not None else None + ) + compressibility = self.input_parameters.get("compressibility", None) + barostat_parameters["compressibility"] = ( + compressibility * (1.0 / ureg.bar) + if compressibility is not None + else None + ) + return barostat_parameters + + def get_free_energy_calculation_parameters(self): + free_energy_parameters = {} + free_energy = self.input_parameters.get("free-energy", "") + free_energy = free_energy.lower() if free_energy else "" + expanded = self.input_parameters.get("expanded", "") + expanded = expanded.lower() if expanded else "" + delta_lambda = int(self.input_parameters.get("delta-lamda", -1)) + if free_energy == "yes" and expanded == "yes": + self.logger.warning( + "storage of expanded ensemble simulation data not supported, skipping storage of free energy perturbation parameters" + ) + elif free_energy == "yes" and delta_lambda == "no": + self.logger.warning( + "Only fixed state free energy perturbation calculations are explicitly supported, skipping storage of free energy perturbation parameters." + ) + elif free_energy == "yes": + lambda_key_map = { + "fep": "output", + "coul": "coulomb", + "vdw": "vdw", + "bonded": "bonded", + "restraint": "restraint", + "mass": "mass", + "temperature": "temperature", + } + lambdas = { + key: self.input_parameters.get(f"{key}-lambdas", "") + for key in lambda_key_map.keys() + } + lambdas = { + key: [float(i) for i in val.split()] for key, val in lambdas.items() + } + free_energy_parameters["lambdas"] = [ + {"kind": nomad_key, "value": lambdas[gromacs_key]} + for gromacs_key, nomad_key in lambda_key_map.items() + if lambdas[gromacs_key] + ] + + atoms_info = self.traj_parser._results["atoms_info"] + atoms_moltypes = np.array(atoms_info["moltypes"]) + couple_moltype = self.input_parameters.get("couple-moltype", "").split() + n_atoms = len(atoms_moltypes) + indices = [] + if len(couple_moltype) == 1 and couple_moltype[0].lower() == "system": + indices.extend(range(n_atoms)) + else: + for moltype in couple_moltype: + indices.extend( + [ + index + for index in range(n_atoms) + if atoms_moltypes[index] == moltype + ] + ) + free_energy_parameters["atom_indices"] = indices + + couple_vdw_map = {"vdw-q": "on", "vdw": "on", "q": "off", "none": "off"} + couple_coloumb_map = { + "vdw-q": "on", + "vdw": "off", + "q": "on", + "none": "off", + } + couple_initial = self.input_parameters.get("couple-lambda0", "none").lower() + couple_final = self.input_parameters.get("couple-lambda1", "vdw-q").lower() + + free_energy_parameters["initial_state_vdw"] = couple_vdw_map[couple_initial] + free_energy_parameters["final_state_vdw"] = couple_vdw_map[couple_final] + free_energy_parameters["initial_state_coloumb"] = couple_coloumb_map[ + couple_initial + ] + free_energy_parameters["final_state_coloumb"] = couple_coloumb_map[ + couple_final + ] + + couple_intramolecular = self.input_parameters.get( + "couple-intramol", "on" + ).lower() + free_energy_parameters["final_state_bonded"] = "on" + free_energy_parameters["initial_state_bonded"] = ( + "off" if couple_intramolecular == "yes" else "on" + ) + return free_energy_parameters + def parse_workflow(self): sec_run = self.archive.run[-1] sec_calc = sec_run.get("calculation") @@ -1286,94 +1457,9 @@ def parse_workflow(self): float(timestep) * ureg.picosecond if timestep else None ) - thermostat = input_parameters.get("tcoupl", "no").lower() - thermostat_map = { - "berendsen": "berendsen", - "v-rescale": "velocity_rescaling", - "nose-hoover": "nose_hoover", - "andersen": "andersen", - } - value = thermostat_map.get( - thermostat, - [val for key, val in thermostat_map.items() if key in thermostat], - ) - value = ( - value - if not isinstance(value, list) - else value[0] - if len(value) != 0 - else None - ) - thermostat_parameters = {} - thermostat_parameters["thermostat_type"] = value - if "sd" in integrator: - thermostat_parameters["thermostat_type"] = "langevin_goga" - if thermostat_parameters["thermostat_type"]: - reference_temperature = input_parameters.get("ref-t", None) - if isinstance(reference_temperature, str): - reference_temperature = float(reference_temperature.split()[0]) - reference_temperature *= ureg.kelvin if reference_temperature else None - thermostat_parameters["reference_temperature"] = reference_temperature - coupling_constant = input_parameters.get("tau-t", None) - if isinstance(coupling_constant, str): - coupling_constant = float(coupling_constant.split()[0]) - coupling_constant *= ureg.picosecond if coupling_constant else None - thermostat_parameters["coupling_constant"] = coupling_constant + thermostat_parameters = self.get_thermostat_parameters(integrator) method["thermostat_parameters"] = thermostat_parameters - - barostat = input_parameters.get("pcoupl", "no").lower() - barostat_map = { - "berendsen": "berendsen", - "parrinello-rahman": "parrinello_rahman", - "mttk": "martyna_tuckerman_tobias_klein", - "c-rescale": "stochastic_cell_rescaling", - } - value = barostat_map.get( - barostat, [val for key, val in barostat_map.items() if key in barostat] - ) - value = ( - value - if not isinstance(value, list) - else value[0] - if len(value) != 0 - else None - ) - barostat_parameters = {} - barostat_parameters["barostat_type"] = value - if barostat_parameters["barostat_type"]: - couplingtype = input_parameters.get("pcoupltype", None).lower() - couplingtype_map = { - "isotropic": "isotropic", - "semiisotropic": "semi_isotropic", - "anisotropic": "anisotropic", - } - value = couplingtype_map.get( - couplingtype, - [ - val - for key, val in couplingtype_map.items() - if key in couplingtype - ], - ) - barostat_parameters["coupling_type"] = ( - value[0] if isinstance(value, list) else value - ) - taup = input_parameters.get("tau-p", None) - barostat_parameters["coupling_constant"] = ( - np.ones(shape=(3, 3)) * float(taup) * ureg.picosecond - if taup - else None - ) - refp = input_parameters.get("ref-p", None) - barostat_parameters["reference_pressure"] = ( - refp * ureg.bar if refp is not None else None - ) - compressibility = input_parameters.get("compressibility", None) - barostat_parameters["compressibility"] = ( - compressibility * (1.0 / ureg.bar) - if compressibility is not None - else None - ) + barostat_parameters = self.get_barostat_parameters() method["barostat_parameters"] = barostat_parameters if thermostat_parameters.get("thermostat_type"): @@ -1385,94 +1471,11 @@ def parse_workflow(self): else: method["thermodynamic_ensemble"] = "NVE" - # Free Energy Perturbation Calculations - free_energy_parameters = {} - free_energy = input_parameters.get("free-energy", "") - free_energy = free_energy.lower() if free_energy else "" - expanded = input_parameters.get("expanded", "") - expanded = expanded.lower() if expanded else "" - delta_lambda = int(input_parameters.get("delta-lamda", -1)) - if free_energy == "yes" and expanded == "yes": - self.logger.warning( - "storage of expanded ensemble simulation data not supported, skipping storage of free energy perturbation parameters" - ) - elif free_energy == "yes" and delta_lambda == "no": - self.logger.warning( - "Only fixed state free energy perturbation calculations are explicitly supported, skipping storage of free energy perturbation parameters." - ) - elif free_energy == "yes": - lambda_key_map = { - "fep": "output", - "coul": "coulomb", - "vdw": "vdw", - "bonded": "bonded", - "restraint": "restraint", - "mass": "mass", - "temperature": "temperature", - } - lambdas = { - key: input_parameters.get(f"{key}-lambdas", "") - for key in lambda_key_map.keys() - } - lambdas = { - key: [float(i) for i in val.split()] for key, val in lambdas.items() - } - free_energy_parameters["lambdas"] = [ - {"kind": nomad_key, "value": lambdas[gromacs_key]} - for gromacs_key, nomad_key in lambda_key_map.items() - if lambdas[gromacs_key] - ] - - atoms_info = self.traj_parser._results["atoms_info"] - atoms_moltypes = np.array(atoms_info["moltypes"]) - couple_moltype = input_parameters.get("couple-moltype", "").split() - n_atoms = len(atoms_moltypes) - indices = [] - if len(couple_moltype) == 1 and couple_moltype[0].lower() == "system": - indices.extend(range(n_atoms)) - else: - for moltype in couple_moltype: - indices.extend( - [ - index - for index in range(n_atoms) - if atoms_moltypes[index] == moltype - ] - ) - free_energy_parameters["atom_indices"] = indices - - couple_vdw_map = {"vdw-q": "on", "vdw": "on", "q": "off", "none": "off"} - couple_coloumb_map = { - "vdw-q": "on", - "vdw": "off", - "q": "on", - "none": "off", - } - couple_initial = input_parameters.get("couple-lambda0", "none").lower() - couple_final = input_parameters.get("couple-lambda1", "vdw-q").lower() - - free_energy_parameters["initial_state_vdw"] = couple_vdw_map[ - couple_initial - ] - free_energy_parameters["final_state_vdw"] = couple_vdw_map[couple_final] - free_energy_parameters["initial_state_coloumb"] = couple_coloumb_map[ - couple_initial - ] - free_energy_parameters["final_state_coloumb"] = couple_coloumb_map[ - couple_final - ] - - couple_intramolecular = input_parameters.get( - "couple-intramol", "on" - ).lower() - free_energy_parameters["final_state_bonded"] = "on" - free_energy_parameters["initial_state_bonded"] = ( - "off" if couple_intramolecular == "yes" else "on" - ) - - method["free_energy_perturbation_parameters"] = free_energy_parameters + method[ + "free_energy_perturbation_parameters" + ] = self.get_free_energy_calculation_parameters() - # TODO add the reading of free energies from xvg file + # TODO add the reading of free energies from xvg file self.parse_md_workflow(dict(method=method, results=results)) From 8b16c661bbf6c65b1925dfc3249f69ddf902e608 Mon Sep 17 00:00:00 2001 From: jrudz Date: Wed, 21 Feb 2024 16:01:15 +0100 Subject: [PATCH 12/25] added xvg parser --- atomisticparsers/gromacs/parser.py | 130 ++++++++++++++--------------- 1 file changed, 63 insertions(+), 67 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 064dea5f..f7c351db 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -180,73 +180,6 @@ def str_to_step_info(val_in): Quantity("time_end", r"Finished \S+ on rank \d+ (.+)", flatten=False), ] - # def get_pbc(self): - # pbc = self.get("input_parameters", {}).get("pbc", "xyz") - # return ["x" in pbc, "y" in pbc, "z" in pbc] - - # def get_sampling_settings(self): - # input_parameters = self.get("input_parameters", {}) - # integrator = input_parameters.get("integrator", "md").lower() - # if integrator in ["l-bfgs", "cg", "steep"]: - # sampling_method = "geometry_optimization" - # elif integrator in ["bd"]: - # sampling_method = "langevin_dynamics" - # else: - # sampling_method = "molecular_dynamics" - - # ensemble_type = "NVE" if sampling_method == "molecular_dynamics" else None - # tcoupl = input_parameters.get("tcoupl", "no").lower() - # if tcoupl != "no": - # ensemble_type = "NVT" - # pcoupl = input_parameters.get("pcoupl", "no").lower() - # if pcoupl != "no": - # ensemble_type = "NPT" - - # return dict( - # sampling_method=sampling_method, - # integrator_type=integrator, - # ensemble_type=ensemble_type, - # ) - - # def get_tpstat_settings(self): - # input_parameters = self.get("input_parameters", {}) - # target_t = input_parameters.get("ref-t", 0) * ureg.kelvin - - # thermostat_type = None - # tcoupl = input_parameters.get("tcoupl", "no").lower() - # if tcoupl != "no": - # thermostat_type = ( - # "Velocity Rescaling" if tcoupl == "v-rescale" else tcoupl.title() - # ) - - # thermostat_tau = input_parameters.get("tau-t", 0) * ureg.ps - - # # TODO infer langevin_gamma [s] from bd_fric - # # bd_fric = self.get('bd-fric', 0, unit='amu/ps') - # langevin_gamma = None - - # target_p = input_parameters.get("ref-p", 0) * ureg.bar - # # if P is array e.g. for non-isotropic pressures, get average since metainfo is float - # if hasattr(target_p, "shape"): - # target_p = np.average(target_p) - - # barostat_type = None - # pcoupl = input_parameters.get("pcoupl", "no").lower() - # if pcoupl != "no": - # barostat_type = pcoupl.title() - - # barostat_tau = input_parameters.get("tau-p", 0) * ureg.ps - - # return dict( - # target_t=target_t, - # thermostat_type=thermostat_type, - # thermostat_tau=thermostat_tau, - # target_p=target_p, - # barostat_type=barostat_type, - # barostat_tau=barostat_tau, - # langevin_gamma=langevin_gamma, - # ) - class GromacsMdpParser(TextParser): def __init__(self): @@ -284,6 +217,66 @@ def str_to_input_parameters(val_in): ] +class GromacsXvgParser(TextParser): + def __init__(self): + super().__init__(None) + + def str_to_results(val_in): + results = { + "vals": None, + "title": "", + "xaxis": "", + "yaxis": "", + "columns": [], + } + re_columns = re.compile(r"@\s*s\d{1,2}\s*legend\s*\".*\"") + re_title = re.compile(r"@\s*title.*") + re_xaxis = re.compile(r"@\s*xaxis.*") + re_yaxis = re.compile(r"@\s*yaxis.*") + re_comment = re.compile(r"^[@#]") + re_quotes = re.compile(r"\"(.*)\"") + val = val_in.strip().split("\n") + val = [line.strip() for line in val] + for val_n in val: + val_title = re_yaxis.match(val_n) + val_xaxis = re_title.match(val_n) + val_yaxis = re_xaxis.match(val_n) + val_legend = re_columns.match(val_n) + val_comment = re_comment.match(val_n) + if val_title: + title = val_title.group() + title = re_quotes.findall(title) + results["title"] = title[0] if title else None + elif val_xaxis: + xaxis = val_xaxis.group() + xaxis = re_quotes.findall(xaxis) + results["xaxis"] = xaxis[0] if xaxis else None + elif val_yaxis: + yaxis = val_yaxis.group() + yaxis = re_quotes.findall(yaxis) + results["yaxis"] = xaxis[0] if xaxis else None + elif val_legend: # TODO convert out of xmgrace notation + column = val_legend.group() + column = re_quotes.findall(column) + column = column[0] if column else None + results["columns"].append(column) + elif not val_comment: + results["vals"] = ( + np.vstack((results["vals"], [val_n.split()])) + if results["vals"] is not None + else [val_n.split()] + ) + return results + + self._quantities = [ + Quantity( + "results", + r"([\s\S]+)", + str_operation=str_to_results, + ), + ] + + class GromacsEDRParser(FileParser): def __init__(self): super().__init__(None) @@ -641,6 +634,7 @@ def __init__(self): self.traj_parser = GromacsMDAnalysisParser() self.energy_parser = GromacsEDRParser() self.mdp_parser = GromacsMdpParser() + self.xvg_parser = GromacsXvgParser() self.input_parameters = {} self._gro_energy_units = ureg.kilojoule * MOL self._thermo_ignore_list = ["Time", "Box-X", "Box-Y", "Box-Z"] @@ -1476,6 +1470,8 @@ def parse_workflow(self): ] = self.get_free_energy_calculation_parameters() # TODO add the reading of free energies from xvg file + self.xvg_parser.mainfile = self.get_gromacs_file("xvg") + results["free_energy_perturbation"] = self.xvg_parser.get("results") self.parse_md_workflow(dict(method=method, results=results)) From 57c335884206b16cc3ba8f4e1cfe5e744ec0b126 Mon Sep 17 00:00:00 2001 From: jrudz Date: Wed, 21 Feb 2024 16:26:41 +0100 Subject: [PATCH 13/25] starting to implement hdf5 storage of energies --- atomisticparsers/gromacs/parser.py | 26 ++++++++++++++++++++++++-- 1 file changed, 24 insertions(+), 2 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index f7c351db..0c2b9d1b 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -54,6 +54,7 @@ ) from atomisticparsers.utils import MDAnalysisParser, MDParser from nomad.atomutils import get_bond_list_from_model_contributions +from nomad.parsing.parser import to_hdf5 re_float = r"[-+]?\d+\.*\d*(?:[Ee][-+]\d+)?" re_n = r"[\n\r]" @@ -1469,9 +1470,30 @@ def parse_workflow(self): "free_energy_perturbation_parameters" ] = self.get_free_energy_calculation_parameters() - # TODO add the reading of free energies from xvg file self.xvg_parser.mainfile = self.get_gromacs_file("xvg") - results["free_energy_perturbation"] = self.xvg_parser.get("results") + free_energies = self.xvg_parser.get("results") + title = free_energies.get("title", "") + if r"dH/d\xl\f{}" in title or r"\xD\f{}H" in title: + filename = os.path.join( + os.path.dirname(self.filepath.split("/raw/")[-1]), + f"{os.path.basename(self.filepath)}.archive.hdf5", + ) + farg = ( + "r+b" + if os.path.isfile( + os.path.join(os.path.dirname(self.filepath), filename) + ) + else "wb" + ) + if self.archive.m_context: + with self.archive.m_context.raw_file(filename, farg) as f: + workflow2sectionhere.value_hdf5 = to_hdf5( + valuehere, + f, + f"{workflow2sectionhere.m_path()}/value_hdf5", + ) + + results["free_energy_perturbation"] = free_energies self.parse_md_workflow(dict(method=method, results=results)) From 6d846d094a6c0d46c0b4f2a4f6f8f7e8b8494077 Mon Sep 17 00:00:00 2001 From: jrudz Date: Fri, 23 Feb 2024 12:21:15 +0100 Subject: [PATCH 14/25] finished prelim parsing of xvg --- atomisticparsers/gromacs/parser.py | 62 +++++++++++++++++------------- 1 file changed, 36 insertions(+), 26 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 0c2b9d1b..3674f62d 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -224,11 +224,11 @@ def __init__(self): def str_to_results(val_in): results = { - "vals": None, + "column_vals": None, "title": "", "xaxis": "", "yaxis": "", - "columns": [], + "column_headers": [], } re_columns = re.compile(r"@\s*s\d{1,2}\s*legend\s*\".*\"") re_title = re.compile(r"@\s*title.*") @@ -260,13 +260,14 @@ def str_to_results(val_in): column = val_legend.group() column = re_quotes.findall(column) column = column[0] if column else None - results["columns"].append(column) + results["column_headers"].append(column) elif not val_comment: - results["vals"] = ( - np.vstack((results["vals"], [val_n.split()])) - if results["vals"] is not None + results["column_vals"] = ( + np.vstack((results["column_vals"], [val_n.split()])) + if results["column_vals"] is not None else [val_n.split()] ) + print(results) return results self._quantities = [ @@ -1472,28 +1473,37 @@ def parse_workflow(self): self.xvg_parser.mainfile = self.get_gromacs_file("xvg") free_energies = self.xvg_parser.get("results") + title = free_energies.get("title", "") if r"dH/d\xl\f{}" in title or r"\xD\f{}H" in title: - filename = os.path.join( - os.path.dirname(self.filepath.split("/raw/")[-1]), - f"{os.path.basename(self.filepath)}.archive.hdf5", - ) - farg = ( - "r+b" - if os.path.isfile( - os.path.join(os.path.dirname(self.filepath), filename) - ) - else "wb" - ) - if self.archive.m_context: - with self.archive.m_context.raw_file(filename, farg) as f: - workflow2sectionhere.value_hdf5 = to_hdf5( - valuehere, - f, - f"{workflow2sectionhere.m_path()}/value_hdf5", - ) - - results["free_energy_perturbation"] = free_energies + results_key = "free_energies_instantaneous_infinitesimal" + results[results_key] = {} + columns = free_energies.get("column_vals") + results[results_key]["n_frames"] = len(columns) + results[results_key]["n_states"] = len(columns[0]) + results[results_key]["times"] = columns[:, 0] * ureg.ps + columns = columns[:, 1:] * self._gro_energy_units.magnitude + results[results_key]["value_unit"] = str(self._gro_energy_units.units) + # filename = os.path.join( + # os.path.dirname(self.filepath.split("/raw/")[-1]), + # f"{os.path.basename(self.filepath)}.archive.hdf5", + # ) + # farg = ( + # "r+b" + # if os.path.isfile( + # os.path.join(os.path.dirname(self.filepath), filename) + # ) + # else "wb" + # ) + # if self.archive.m_context: + # with self.archive.m_context.raw_file(filename, farg) as f: + # workflow2sectionhere.value_hdf5 = to_hdf5( + # valuehere, + # f, + # f"{workflow2sectionhere.m_path()}/value_hdf5", + # ) + + # results["free_energies_instantaneous_infinitesimal"] = free_energies self.parse_md_workflow(dict(method=method, results=results)) From 6dc12578fbf3aac1b925d3154f7ba07461cde7e9 Mon Sep 17 00:00:00 2001 From: jrudz Date: Mon, 26 Feb 2024 15:48:22 +0100 Subject: [PATCH 15/25] completed xvg parser --- atomisticparsers/gromacs/parser.py | 94 +++++++++++++++++++++--------- 1 file changed, 65 insertions(+), 29 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 3674f62d..cb5a070c 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -267,7 +267,6 @@ def str_to_results(val_in): if results["column_vals"] is not None else [val_n.split()] ) - print(results) return results self._quantities = [ @@ -1272,11 +1271,11 @@ def get_free_energy_calculation_parameters(self): delta_lambda = int(self.input_parameters.get("delta-lamda", -1)) if free_energy == "yes" and expanded == "yes": self.logger.warning( - "storage of expanded ensemble simulation data not supported, skipping storage of free energy perturbation parameters" + "storage of expanded ensemble simulation data not supported, skipping storage of free energy calculation parameters" ) elif free_energy == "yes" and delta_lambda == "no": self.logger.warning( - "Only fixed state free energy perturbation calculations are explicitly supported, skipping storage of free energy perturbation parameters." + "Only fixed state free energy calculation calculations are explicitly supported, skipping storage of free energy calculation parameters." ) elif free_energy == "yes": lambda_key_map = { @@ -1300,6 +1299,9 @@ def get_free_energy_calculation_parameters(self): for gromacs_key, nomad_key in lambda_key_map.items() if lambdas[gromacs_key] ] + free_energy_parameters["lambda_index"] = self.input_parameters.get( + "init-lambda-state", "" + ) atoms_info = self.traj_parser._results["atoms_info"] atoms_moltypes = np.array(atoms_info["moltypes"]) @@ -1467,46 +1469,80 @@ def parse_workflow(self): else: method["thermodynamic_ensemble"] = "NVE" - method[ - "free_energy_perturbation_parameters" - ] = self.get_free_energy_calculation_parameters() + params_key = "free_energy_calculation_parameters" + method[params_key] = self.get_free_energy_calculation_parameters() self.xvg_parser.mainfile = self.get_gromacs_file("xvg") free_energies = self.xvg_parser.get("results") title = free_energies.get("title", "") - if r"dH/d\xl\f{}" in title or r"\xD\f{}H" in title: - results_key = "free_energies_instantaneous_infinitesimal" + flag_FE = False + if r"dH/d\xl\f{}" in title and r"\xD\f{}H" in title: + flag_FE = True + results_key = "free_energy_calculations" results[results_key] = {} columns = free_energies.get("column_vals") results[results_key]["n_frames"] = len(columns) - results[results_key]["n_states"] = len(columns[0]) + results[results_key]["n_states"] = len( + method[params_key].get("lambdas", []) + ) + results[results_key]["lambda_index"] = method[params_key].get( + "lambda_index", None + ) results[results_key]["times"] = columns[:, 0] * ureg.ps columns = columns[:, 1:] * self._gro_energy_units.magnitude results[results_key]["value_unit"] = str(self._gro_energy_units.units) - # filename = os.path.join( - # os.path.dirname(self.filepath.split("/raw/")[-1]), - # f"{os.path.basename(self.filepath)}.archive.hdf5", - # ) - # farg = ( - # "r+b" - # if os.path.isfile( - # os.path.join(os.path.dirname(self.filepath), filename) - # ) - # else "wb" - # ) - # if self.archive.m_context: - # with self.archive.m_context.raw_file(filename, farg) as f: - # workflow2sectionhere.value_hdf5 = to_hdf5( - # valuehere, - # f, - # f"{workflow2sectionhere.m_path()}/value_hdf5", - # ) - - # results["free_energies_instantaneous_infinitesimal"] = free_energies self.parse_md_workflow(dict(method=method, results=results)) + if flag_FE: + filename = os.path.join( + os.path.dirname(self.filepath.split("/raw/")[-1]), + f"{os.path.basename(self.filepath)}.archive.hdf5", + ) + if not os.path.isfile( + os.path.join(os.path.dirname(self.filepath), filename) + ): + if self.archive.m_context: + with self.archive.m_context.raw_file(filename, "wb") as f: + pass + sec_FE_parameters = ( + self.archive.workflow2.method.free_energy_calculation_parameters[0] + ) + sec_FE = self.archive.workflow2.results.free_energy_calculations[0] + sec_FE.method_ref = sec_FE_parameters + if self.archive.m_context: + with self.archive.m_context.raw_file(filename, "r+b") as f: + # The expected columns of the xvg file are: + # Total Energy + # dH/dlambda current lambda + # Delta H between each lambda and current lambda (n_lambda columns) + # PV Energy + if columns[:, 2:-1].shape[1] != sec_FE.n_states: + self.logger.warning( + "Unexpected format of xvg file. Not storing free energy calculation results." + ) + sec_FE.value_total_energy_magnitude = to_hdf5( + columns[:, 0], + f, + f"{sec_FE.m_path()}/value_total_energy_magnitude", + ) + sec_FE.value_total_energy_derivative_magnitude = to_hdf5( + columns[:, 1], + f, + f"{sec_FE.m_path()}/value_total_energy_derivative_magnitude", + ) + sec_FE.value_total_energy_differences_magnitude = to_hdf5( + columns[:, 2:-1], + f, + f"{sec_FE.m_path()}/value_total_energy_differences_magnitude", + ) + sec_FE.value_PV_energy_magnitude = to_hdf5( + columns[:, -1], + f, + f"{sec_FE.m_path()}/value_PV_energy_magnitude", + ) + def parse_input(self): sec_run = self.archive.run[-1] sec_input_output_files = x_gromacs_section_input_output_files() From d415d0e0502c1255a9e7338bc7fb5b24742b0f01 Mon Sep 17 00:00:00 2001 From: jrudz Date: Mon, 26 Feb 2024 15:55:47 +0100 Subject: [PATCH 16/25] added check for when free_energies dict is None --- atomisticparsers/gromacs/parser.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index cb5a070c..8831ad9e 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1475,7 +1475,7 @@ def parse_workflow(self): self.xvg_parser.mainfile = self.get_gromacs_file("xvg") free_energies = self.xvg_parser.get("results") - title = free_energies.get("title", "") + title = free_energies.get("title", "") if free_energies is not None else "" flag_FE = False if r"dH/d\xl\f{}" in title and r"\xD\f{}H" in title: flag_FE = True From 2ae037f7e1821f5dd9aac96305c2fe88dbafae9b Mon Sep 17 00:00:00 2001 From: jrudz Date: Mon, 26 Feb 2024 16:01:01 +0100 Subject: [PATCH 17/25] removed comments --- atomisticparsers/gromacs/parser.py | 63 ------------------------------ 1 file changed, 63 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 8831ad9e..de0bb72f 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -677,69 +677,6 @@ def get_pbc(self): pbc = self.input_parameters.get("pbc", "xyz") return ["x" in pbc, "y" in pbc, "z" in pbc] - # def get_sampling_settings(self): - # input_parameters = self.get("input_parameters", {}) - # integrator = input_parameters.get("integrator", "md").lower() - # if integrator in ["l-bfgs", "cg", "steep"]: - # sampling_method = "geometry_optimization" - # elif integrator in ["bd"]: - # sampling_method = "langevin_dynamics" - # else: - # sampling_method = "molecular_dynamics" - - # ensemble_type = "NVE" if sampling_method == "molecular_dynamics" else None - # tcoupl = input_parameters.get("tcoupl", "no").lower() - # if tcoupl != "no": - # ensemble_type = "NVT" - # pcoupl = input_parameters.get("pcoupl", "no").lower() - # if pcoupl != "no": - # ensemble_type = "NPT" - - # return dict( - # sampling_method=sampling_method, - # integrator_type=integrator, - # ensemble_type=ensemble_type, - # ) - - # def get_tpstat_settings(self): - # input_parameters = self.get("input_parameters", {}) - # target_t = input_parameters.get("ref-t", 0) * ureg.kelvin - - # thermostat_type = None - # tcoupl = input_parameters.get("tcoupl", "no").lower() - # if tcoupl != "no": - # thermostat_type = ( - # "Velocity Rescaling" if tcoupl == "v-rescale" else tcoupl.title() - # ) - - # thermostat_tau = input_parameters.get("tau-t", 0) * ureg.ps - - # # TODO infer langevin_gamma [s] from bd_fric - # # bd_fric = self.get('bd-fric', 0, unit='amu/ps') - # langevin_gamma = None - - # target_p = input_parameters.get("ref-p", 0) * ureg.bar - # # if P is array e.g. for non-isotropic pressures, get average since metainfo is float - # if hasattr(target_p, "shape"): - # target_p = np.average(target_p) - - # barostat_type = None - # pcoupl = input_parameters.get("pcoupl", "no").lower() - # if pcoupl != "no": - # barostat_type = pcoupl.title() - - # barostat_tau = input_parameters.get("tau-p", 0) * ureg.ps - - # return dict( - # target_t=target_t, - # thermostat_type=thermostat_type, - # thermostat_tau=thermostat_tau, - # target_p=target_p, - # barostat_type=barostat_type, - # barostat_tau=barostat_tau, - # langevin_gamma=langevin_gamma, - # ) - def get_mdp_file(self): """ Tries to find the mdp input parameters (ext = mdp) that match the mainfile calculation. From 43beaf6a4823ffc1ccbea8b6f1e38846c6b5e691 Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 27 Feb 2024 12:45:56 +0100 Subject: [PATCH 18/25] added tests --- atomisticparsers/gromacs/parser.py | 3 +- .../fep_run-7.cpt | Bin 0 -> 39596 bytes .../fep_run-7.edr | Bin 0 -> 3940 bytes .../fep_run-7.gro | 1565 +++++ .../fep_run-7.log | 543 ++ .../fep_run-7.tpr | Bin 0 -> 42828 bytes .../fep_run-7.xtc | Bin 0 -> 47384 bytes .../fep_run-7.xvg | 5039 +++++++++++++++++ .../mdout.mdp | 321 ++ .../run_lambda.mdp | 83 + .../solute.itp | 8 + .../solute_solvent.top | 10 + .../solute_solvent_equ.gro | 1565 +++++ tests/test_gromacsparser.py | 860 +-- 14 files changed, 9596 insertions(+), 401 deletions(-) create mode 100644 tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/fep_run-7.cpt create mode 100644 tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/fep_run-7.edr create mode 100644 tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/fep_run-7.gro create mode 100644 tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/fep_run-7.log create mode 100644 tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/fep_run-7.tpr create mode 100644 tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/fep_run-7.xtc create mode 100644 tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/fep_run-7.xvg create mode 100644 tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/mdout.mdp create mode 100644 tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/run_lambda.mdp create mode 100644 tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/solute.itp create mode 100644 tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/solute_solvent.top create mode 100644 tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/solute_solvent_equ.gro diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index de0bb72f..b4ec7ce6 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1215,6 +1215,7 @@ def get_free_energy_calculation_parameters(self): "Only fixed state free energy calculation calculations are explicitly supported, skipping storage of free energy calculation parameters." ) elif free_energy == "yes": + free_energy_parameters["type"] = "alchemical" lambda_key_map = { "fep": "output", "coul": "coulomb", @@ -1253,7 +1254,7 @@ def get_free_energy_calculation_parameters(self): [ index for index in range(n_atoms) - if atoms_moltypes[index] == moltype + if atoms_moltypes[index].lower() == moltype ] ) free_energy_parameters["atom_indices"] = 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Total Energy + -3.83783e+04 0.00000e+00 -3.83783e+04 5.82928e+03 -3.25490e+04 + Conserved En. Temperature Pressure (bar) dVvdw/dl + -3.81091e+04 2.99424e+02 1.01411e+00 1.53780e+01 + + Box-X Box-Y Box-Z + 5.73898e+00 5.73898e+00 5.73898e+00 + + Total Virial (kJ/mol) + 1.93446e+03 1.72738e+01 -6.34484e+00 + 1.72737e+01 1.94199e+03 -2.13144e+01 + -6.34480e+00 -2.13144e+01 1.94032e+03 + + Pressure (bar) + 1.85108e+00 -2.94922e+00 1.12724e+00 + -2.94919e+00 4.70986e-01 4.03444e+00 + 1.12723e+00 4.03446e+00 7.20255e-01 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + NB Free energy kernel 1629.532776 1629.533 0.6 + Pair Search distance check 376.544854 3388.904 1.2 + NxN RF Elec. + LJ [F] 0.066832 2.540 0.0 + NxN RF Elec. + LJ [V&F] 0.007168 0.387 0.0 + NxN LJ [F] 7054.155312 232787.125 85.5 + NxN LJ [V&F] 783.919680 33708.546 12.4 + Shift-X 3.125562 18.753 0.0 + Virial 8.036607 144.659 0.1 + Stop-CM 7.813124 78.131 0.0 + Calc-Ekin 15.623124 421.824 0.2 +----------------------------------------------------------------------------- + Total 272180.403 100.0 +----------------------------------------------------------------------------- + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 1 MPI rank, each using 2 OpenMP threads + + Activity: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +-------------------------------------------------------------------------------- + Neighbor search 1 2 2001 0.841 1.682 14.2 + Force 1 2 50001 4.435 8.870 75.1 + NB X/F buffer ops. 1 2 98001 0.271 0.541 4.6 + Write traj. 1 2 6 0.007 0.014 0.1 + Update 1 2 50001 0.142 0.284 2.4 + Rest 0.207 0.413 3.5 +-------------------------------------------------------------------------------- + Total 5.903 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/Users/bereau/work/projects/martignac/scripts/martini_fep/workspace/008bec4a5b5a9ef9dc344f7105eaf20f +# Command line: +# gmx mdrun -nt 2 -v -deffnm fep_run-7 +# gmx mdrun is part of G R O M A C S: +# +# Glycine aRginine prOline Methionine Alanine Cystine Serine +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 7: vdw-lambda = 0.7000" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "Total Energy (kJ/mol)" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.7000" +@ s2 legend "\xD\f{}H \xl\f{} to 0.0000" +@ s3 legend "\xD\f{}H \xl\f{} to 0.1000" +@ s4 legend "\xD\f{}H \xl\f{} to 0.2000" +@ s5 legend "\xD\f{}H \xl\f{} to 0.3000" +@ s6 legend "\xD\f{}H \xl\f{} to 0.4000" +@ s7 legend "\xD\f{}H \xl\f{} to 0.5000" +@ s8 legend "\xD\f{}H \xl\f{} to 0.6000" +@ s9 legend "\xD\f{}H \xl\f{} to 0.7000" +@ s10 legend "\xD\f{}H \xl\f{} to 0.8000" +@ s11 legend "\xD\f{}H \xl\f{} to 0.9000" +@ s12 legend "\xD\f{}H \xl\f{} to 1.0000" +@ s13 legend "pV (kJ/mol)" +0.0000 -32923.637 52.270645 -33.167588 -29.191693 -24.837602 -20.196244 -15.339799 -10.325774 -5.2001886 0.0000000 5.2450790 10.511105 15.778781 11.340820 +0.2000 -32954.180 38.941048 -2.8835039 -7.7513418 -9.9424314 -10.180871 -8.9807978 -6.7138205 -3.6526327 0.0000000 4.0916147 8.5064206 13.155780 11.338214 +0.4000 -32835.527 9.2924328 96.661723 56.772388 31.719691 16.162276 6.8959565 1.9119091 -0.095356464 0.0000000 1.5978217 4.2772901 7.7379866 11.336358 +0.6000 -32879.922 -5.7742753 142.22962 87.112051 51.752645 29.061315 14.782026 6.2427508 1.7042048 0.0000000 0.32835436 2.1264858 4.9923453 11.330208 +0.8000 -32982.449 -16.029392 203.59942 120.68122 70.684870 39.838263 20.792105 9.3413250 2.9451392 0.0000000 -0.54277301 0.61064267 2.9729102 11.320013 +1.0000 -32993.664 13.337381 73.257236 42.504234 23.090319 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-32495.195 18.934086 82.715912 44.704193 22.413794 9.5165062 2.5175247 -0.63435364 -1.2032661 0.0000000 2.4380226 5.7446506 9.6646118 11.386385 +1000.0000 -32579.844 38.050373 2.2350779 -4.6192417 -8.0494576 -9.0680923 -8.3608150 -6.4039536 -3.5355701 0.0000000 4.0234146 8.4013100 13.033415 11.366635 diff --git a/tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/mdout.mdp b/tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/mdout.mdp new file mode 100644 index 00000000..d2b26828 --- /dev/null +++ b/tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/mdout.mdp @@ -0,0 +1,321 @@ +; +; File 'mdout.mdp' was generated +; By user: bereau (501) +; On host: bereau-mbp-uni +; At date: Thu Dec 14 09:31:52 2023 +; +; Created by: +; :-) GROMACS - gmx grompp, 2023.1-conda_forge (-: +; +; Executable: /Users/bereau/soft/conda/bin.SSE2/gmx +; Data prefix: /Users/bereau/soft/conda +; Working dir: /Users/bereau/work/projects/martignac/scripts/martini_fep/workspace/008bec4a5b5a9ef9dc344f7105eaf20f +; Command line: +; gmx grompp -f /Users/bereau/work/projects/martignac/scripts/martini_fep/workspace/008bec4a5b5a9ef9dc344f7105eaf20f/run_lambda.mdp -p solute_solvent.top -c solute_solvent_equ.gro -o fep_run-7.tpr -maxwarn 10 + +; VARIOUS PREPROCESSING OPTIONS +; Preprocessor information: use cpp syntax. +; e.g.: -I/home/joe/doe -I/home/mary/roe +include = +; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) +define = + +; RUN CONTROL PARAMETERS +integrator = md +; Start time and timestep in ps +tinit = 0 +dt = 0.020 +nsteps = 50000 +; For exact run continuation or redoing part of a run +init-step = 0 +; Part index is updated automatically on checkpointing (keeps files separate) +simulation-part = 1 +; Multiple time-stepping +mts = no +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 10 +; group(s) for center of mass motion removal +comm-grps = + +; LANGEVIN DYNAMICS OPTIONS +; Friction coefficient (amu/ps) and random seed +bd-fric = 0 +ld-seed = -1 + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 10 +emstep = 0.01 +; Max number of iterations in relax-shells +niter = 20 +; Step size (ps^2) for minimization of flexible constraints +fcstep = 0 +; Frequency of steepest descents steps when doing CG +nstcgsteep = 1000 +nbfgscorr = 10 + +; TEST PARTICLE INSERTION OPTIONS +rtpi = 0.05 + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 0 +nstvout = 0 +nstfout = 0 +; Output frequency for energies to log file and energy file +nstlog = 10000 +nstcalcenergy = 10 +nstenergy = 10000 +; Output frequency and precision for .xtc file +nstxout-compressed = 10000 +compressed-x-precision = 1000 +; This selects the subset of atoms for the compressed +; trajectory file. You can select multiple groups. By +; default, all atoms will be written. +compressed-x-grps = +; Selection of energy groups +energygrps = + +; NEIGHBORSEARCHING PARAMETERS +; cut-off scheme (Verlet: particle based cut-offs) +cutoff-scheme = Verlet +; nblist update frequency +nstlist = 20 +; Periodic boundary conditions: xyz, no, xy +pbc = xyz +periodic-molecules = no +; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, +; a value of -1 means: use rlist +verlet-buffer-tolerance = 0.005 +; nblist cut-off +rlist = 1 +; long-range cut-off for switched potentials + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = reaction-field +coulomb-modifier = Potential-shift-Verlet +rcoulomb-switch = 0 +rcoulomb = 1.1 +; Relative dielectric constant for the medium and the reaction field +epsilon_r = 15 +epsilon_rf = 0 +; Method for doing Van der Waals +vdw_type = cutoff +vdw-modifier = Potential-shift-verlet +; cut-off lengths +rvdw-switch = 0 +rvdw = 1.1 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = No +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Separate tables between energy group pairs +energygrp-table = +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier-nx = 0 +fourier-ny = 0 +fourier-nz = 0 +; EWALD/PME/PPPM parameters +pme-order = 4 +ewald-rtol = 1e-05 +ewald-rtol-lj = 0.001 +lj-pme-comb-rule = Geometric +ewald-geometry = 3d +epsilon-surface = 0 +implicit-solvent = no + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +ensemble-temperature-setting = auto +ensemble-temperature = -1 +; Temperature coupling +tcoupl = v-rescale +nsttcouple = -1 +nh-chain-length = 10 +print-nose-hoover-chain-variables = no +; Groups to couple separately +tc-grps = System +; Time constant (ps) and reference temperature (K) +tau_t = 1.0 +ref_t = 300 +; pressure coupling +Pcoupl = Parrinello-Rahman +pcoupltype = Isotropic +nstpcouple = -1 +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau_p = 4.0 +compressibility = 4.5e-5 +ref_p = 1.0 +; Scaling of reference coordinates, No, All or COM +refcoord-scaling = No + +; OPTIONS FOR QMMM calculations +QMMM = no +; Groups treated with MiMiC +QMMM-grps = + +; SIMULATED ANNEALING +; Type of annealing for each temperature group (no/single/periodic) +annealing = +; Number of time points to use for specifying annealing in each group +annealing-npoints = +; List of times at the annealing points for each group +annealing-time = +; Temp. at each annealing point, for each group. +annealing-temp = + +; GENERATE VELOCITIES FOR STARTUP RUN +gen-vel = no +gen-temp = 300 +gen-seed = 536706428 + +; OPTIONS FOR BONDS +constraints = none +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +continuation = no +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 0.0001 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 1 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp-excl = + +; WALLS +; Number of walls, type, atom types, densities and box-z scale factor for Ewald +nwall = 0 +wall-type = 9-3 +wall-r-linpot = -1 +wall-atomtype = +wall-density = +wall-ewald-zfac = 3 + +; COM PULLING +pull = no + +; AWH biasing +awh = no + +; ENFORCED ROTATION +; Enforced rotation: No or Yes +rotation = no + +; Group to display and/or manipulate in interactive MD session +IMD-group = + +; NMR refinement stuff +; Distance restraints type: No, Simple or Ensemble +disre = No +; Force weighting of pairs in one distance restraint: Conservative or Equal +disre-weighting = Conservative +; Use sqrt of the time averaged times the instantaneous violation +disre-mixed = no +disre-fc = 1000 +disre-tau = 0 +; Output frequency for pair distances to energy file +nstdisreout = 100 +; Orientation restraints: No or Yes +orire = no +; Orientation restraints force constant and tau for time averaging +orire-fc = 0 +orire-tau = 0 +orire-fitgrp = +; Output frequency for trace(SD) and S to energy file +nstorireout = 100 + +; Free energy variables +free-energy = yes +couple-moltype = P6 +couple-lambda0 = vdw +couple-lambda1 = none +couple-intramol = no +init-lambda = -1 +init-lambda-state = 7 +delta-lambda = 0 +nstdhdl = 10 +fep-lambdas = +mass-lambdas = +coul-lambdas = +vdw-lambdas = 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 +bonded-lambdas = +restraint-lambdas = +temperature-lambdas = +calc-lambda-neighbors = -1 +init-lambda-weights = +dhdl-print-energy = yes +sc-function = beutler +sc-alpha = 0.5 +sc-power = 1 +sc-r-power = 6 +sc-sigma = 0.3 +sc-coul = no +sc-gapsys-scale-linpoint-lj = 0.85 +sc-gapsys-scale-linpoint-q = 0.3 +sc-gapsys-sigma-lj = 0.3 +separate-dhdl-file = yes +dhdl-derivatives = yes +dh_hist_size = 0 +dh_hist_spacing = 0.1 + +; Non-equilibrium MD stuff +acc-grps = +accelerate = +freezegrps = +freezedim = +cos-acceleration = 0 +deform = + +; simulated tempering variables +simulated-tempering = no +simulated-tempering-scaling = geometric +sim-temp-low = 300 +sim-temp-high = 300 + +; Ion/water position swapping for computational electrophysiology setups +; Swap positions along direction: no, X, Y, Z +swapcoords = no +adress = no + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 +; Electric fields +; Format for electric-field-x, etc. is: four real variables: +; amplitude (V/nm), frequency omega (1/ps), time for the pulse peak (ps), +; and sigma (ps) width of the pulse. Omega = 0 means static field, +; sigma = 0 means no pulse, leaving the field to be a cosine function. +electric-field-x = 0 0 0 0 +electric-field-y = 0 0 0 0 +electric-field-z = 0 0 0 0 + +; Density guided simulation +density-guided-simulation-active = false + +; QM/MM with CP2K +qmmm-cp2k-active = false diff --git a/tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/run_lambda.mdp b/tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/run_lambda.mdp new file mode 100644 index 00000000..e488ba6b --- /dev/null +++ b/tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/run_lambda.mdp @@ -0,0 +1,83 @@ +integrator = md +; start time and timestep in ps = +tinit = 0 +dt = 0.020 + +nsteps = 50000 + +; We remove center of mass motion. In periodic boundary conditions, the center of mass motion is spurious; the periodic system is the same in all translational directions. +comm-mode = Linear +; number of steps for center of mass motion removal = +nstcomm = 10 + +; Output frequency for energies to log file and energy file = +nstxout = 0 +nstvout = 0 +nstfout = 0 +nstlog = 10000 +nstenergy = 10000 +nstcalcenergy = 10 +nstxtcout = 10000 + +cutoff-scheme = Verlet +nstlist = 20 +;rlist = 1.2 + +coulombtype = reaction-field +rcoulomb = 1.1 +epsilon_r = 15 ; 2.5 (with polarizable water) +epsilon_rf = 0 +vdw_type = cutoff +vdw-modifier = Potential-shift-verlet +rvdw = 1.1 + +gen-vel = no +tc-grps = System +tcoupl = v-rescale +tau_t = 1.0 +ref_t = 300 +; Pressure coupling = +Pcoupl = Parrinello-Rahman +tau_p = 4.0 +compressibility = 4.5e-5 +ref_p = 1.0 + +;lincs-iter = 2 +;lincs-order = 8 + +;-------------------- +; Free energy parameters +free-energy = yes +sc-power = 1 +sc-alpha = 0.5 +sc-r-power = 6 + +; Which intermediate state do we start with? Doesn't really matter, it leaves soon +; ------- +init-lambda-state = 7 + +; What are the values of lambda at the intermediate states? +;------- +vdw-lambdas = 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 + +; This makes sure we print out the differences in Hamiltonians between all states, and not just the neighboring states +;-------- +calc-lambda-neighbors = -1 + +; the frequency the free energy information is calculated. This +; frequency (every 0.2 ps) is pretty good for small molecule solvation. +;------- +nstdhdl = 10 + +; not required, but useful if you are doing any temperature reweighting. Without +; temperature reweighting, you don't need the total energy -- differences are enough +dhdl-print-energy = yes + +; We are doing free energies with the ethanol molecule alone +couple-moltype = P6 +; we are changing both the vdw and the charge. In the initial state, both are on +couple-lambda0 = vdw +; in the final state, both are off. +couple-lambda1 = none +; we are keeping the intramolecular interactions ON in all the interactions from state 0 to state 8 +couple-intramol = no diff --git a/tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/solute.itp b/tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/solute.itp new file mode 100644 index 00000000..913ef043 --- /dev/null +++ b/tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/solute.itp @@ -0,0 +1,8 @@ +;;;;;; P6 bead +[moleculetype] +; molname nrexcl + P6 1 + +[atoms] +; id type resnr residu atom cgnr charge + 1 P6 1 P6 A 1 0.0 diff --git a/tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/solute_solvent.top b/tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/solute_solvent.top new file mode 100644 index 00000000..9c46287c --- /dev/null +++ b/tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/solute_solvent.top @@ -0,0 +1,10 @@ +#include "../../../martini_v300/martini_v3.0.0.itp" +#include "../../../martini_v300/martini_v3.0.0_solvents_v1.itp" +#include "solute.itp" + +[ system ] +P6 system in water + +[ molecules ] +P6 1 +W 1561 diff --git a/tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/solute_solvent_equ.gro b/tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/solute_solvent_equ.gro new file mode 100644 index 00000000..f4cdac4b --- /dev/null +++ b/tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/solute_solvent_equ.gro @@ -0,0 +1,1565 @@ +P6 system in water + 1562 + 1P6 A 1 4.030 5.319 0.276 0.3034 -0.0218 0.3861 + 2W W 2 5.139 0.108 5.071 0.1759 -0.0611 0.0217 + 3W W 3 4.043 4.828 4.885 -0.2150 0.0140 -0.0820 + 4W W 4 0.326 5.287 3.532 -0.1525 -0.0520 0.0529 + 5W W 5 1.003 4.288 5.053 -0.0549 -0.0415 -0.2118 + 6W W 6 2.567 1.059 3.756 -0.3599 -0.2816 0.1540 + 7W W 7 4.746 0.027 2.159 -0.0202 0.3364 0.1508 + 8W W 8 0.856 5.438 0.985 0.0488 0.0382 0.1212 + 9W W 9 4.761 5.082 4.405 0.1952 0.1123 0.5440 + 10W W 10 0.910 5.608 5.296 0.0370 -0.1580 -0.1029 + 11W W 11 4.923 3.179 3.258 -0.1734 -0.0317 0.1023 + 12W W 12 3.110 0.093 0.417 0.0202 0.1536 0.1943 + 13W W 13 0.757 3.164 3.768 -0.2216 -0.0543 -0.0194 + 14W W 14 0.197 0.395 5.622 0.3705 0.0543 -0.1992 + 15W W 15 4.175 1.793 3.120 0.3051 -0.1567 -0.1205 + 16W W 16 4.978 3.491 0.533 -0.3234 0.0771 0.2909 + 17W W 17 1.694 2.238 3.393 0.3402 0.1274 -0.1486 + 18W W 18 1.244 3.081 2.441 0.1226 -0.4249 -0.1345 + 19W W 19 1.637 2.120 2.864 0.0053 -0.3842 0.0020 + 20W W 20 2.070 3.213 4.586 0.1451 -0.1628 -0.1200 + 21W W 21 4.779 4.904 2.185 0.0375 -0.3325 -0.1008 + 22W W 22 0.004 4.446 5.647 -0.0994 -0.0030 0.2152 + 23W W 23 5.176 2.050 2.854 0.0198 0.0289 0.1164 + 24W W 24 0.552 0.825 1.834 0.0838 -0.0685 -0.3796 + 25W W 25 4.020 4.985 5.382 0.0060 -0.4169 0.3514 + 26W W 26 5.210 1.120 5.089 0.2820 -0.2280 -0.0027 + 27W W 27 3.866 4.508 2.892 -0.0481 -0.3413 -0.1385 + 28W W 28 3.024 4.513 2.456 -0.2410 -0.1162 -0.0381 + 29W W 29 3.835 5.337 0.718 -0.1387 -0.0522 -0.1862 + 30W W 30 3.785 1.911 1.145 0.1430 -0.0579 0.0288 + 31W W 31 2.109 5.547 0.917 0.1499 -0.0489 0.1192 + 32W W 32 3.347 2.137 5.195 0.1875 0.0461 -0.2072 + 33W W 33 1.792 0.335 3.518 -0.2069 0.0617 0.1344 + 34W W 34 5.129 0.767 3.340 -0.2120 0.2549 -0.0385 + 35W W 35 1.508 4.822 1.187 0.1973 -0.1282 -0.0409 + 36W W 36 5.082 4.735 3.576 -0.0580 0.0410 0.0218 + 37W W 37 0.749 1.723 2.663 -0.1070 -0.1895 -0.2820 + 38W W 38 4.498 3.310 5.690 -0.0236 -0.0136 0.0082 + 39W W 39 0.929 2.340 0.813 0.0861 0.2081 0.1481 + 40W W 40 2.531 2.591 3.191 0.1953 0.1310 -0.3393 + 41W W 41 4.477 3.011 1.389 -0.0159 -0.2227 0.1291 + 42W W 42 0.309 4.291 2.517 0.3741 -0.0532 -0.4262 + 43W W 43 5.115 4.180 1.278 0.4055 0.0693 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0.153 0.784 0.305 -0.1260 -0.0069 -0.0515 + 1556W W 1556 1.373 1.746 1.053 -0.3708 0.0785 -0.0586 + 1557W W 1557 3.456 1.890 0.804 -0.1099 0.1399 -0.0317 + 1558W W 1558 3.317 3.810 2.547 0.2351 -0.0470 -0.1356 + 1559W W 1559 1.382 5.073 3.946 0.0110 -0.1202 -0.2024 + 1560W W 1560 0.331 1.814 3.174 0.2532 0.0523 -0.0705 + 1561W W 1561 4.139 4.120 5.408 -0.2729 0.0034 0.1204 + 1562W W 1562 0.342 0.318 4.007 -0.0445 -0.2008 -0.1294 + 5.73189 5.73189 5.73189 diff --git a/tests/test_gromacsparser.py b/tests/test_gromacsparser.py index 37e89209..e7c4f013 100644 --- a/tests/test_gromacsparser.py +++ b/tests/test_gromacsparser.py @@ -18,9 +18,11 @@ import pytest import numpy as np +import h5py from nomad.datamodel import EntryArchive from atomisticparsers.gromacs import GromacsParser +# from simulationworkflowschema.MolecularDynamics import FreeEnergyCalculationParameters def approx(value, abs=0, rel=1e-6): @@ -32,415 +34,473 @@ def parser(): return GromacsParser() -def test_md_verbose(parser): - archive = EntryArchive() - parser.parse("tests/data/gromacs/fe_test/md.log", archive, None) - - sec_run = archive.run[0] - assert sec_run.program.version == "5.1.4" - sec_control = sec_run.x_gromacs_section_control_parameters - assert sec_control.x_gromacs_inout_control_coulombtype == "pme" - assert np.shape(sec_control.x_gromacs_inout_control_deform) == (3, 3) - - sec_workflow = archive.workflow2 - assert sec_workflow.m_def.name == "MolecularDynamics" - sec_method = sec_workflow.method - assert sec_method.thermodynamic_ensemble == "NPT" - assert sec_method.integrator_type == "leap_frog" - assert sec_method.integration_timestep.magnitude == 5e-16 - assert sec_method.integration_timestep.units == "second" - assert sec_method.n_steps == 20 - assert sec_method.coordinate_save_frequency == 20 - assert sec_method.thermodynamics_save_frequency == 5 - assert sec_method.thermostat_parameters[0].thermostat_type == "berendsen" - assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 - assert sec_method.thermostat_parameters[0].reference_temperature.units == "kelvin" - assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 - assert sec_method.thermostat_parameters[0].coupling_constant.units == "second" - assert sec_method.barostat_parameters[0].barostat_type == "berendsen" - assert sec_method.barostat_parameters[0].coupling_type == "isotropic" - assert np.all( - sec_method.barostat_parameters[0].reference_pressure.magnitude - == [[100000.0, 0.0, 0.0], [0.0, 100000.0, 0.0], [0.0, 0.0, 100000.0]] - ) - assert sec_method.barostat_parameters[0].reference_pressure.units == "pascal" - assert np.all( - sec_method.barostat_parameters[0].coupling_constant.magnitude - == [ - [1.0e-12, 1.0e-12, 1.0e-12], - [1.0e-12, 1.0e-12, 1.0e-12], - [1.0e-12, 1.0e-12, 1.0e-12], - ] - ) - assert sec_method.barostat_parameters[0].coupling_constant.units == "second" - assert np.all( - sec_method.barostat_parameters[0].compressibility.magnitude - == [ - [4.6e-10, 0.0e00, 0.0e00], - [0.0e00, 4.6e-10, 0.0e00], - [0.0e00, 0.0e00, 4.6e-10], - ] - ) - assert sec_method.barostat_parameters[0].compressibility.units == "1 / pascal" - - sec_sccs = sec_run.calculation - assert len(sec_sccs) == 5 - assert sec_sccs[1].pressure_tensor[1][2].magnitude == approx(40267181.396484375) - assert sec_sccs[3].pressure.magnitude == approx(-63926916.50390625) - assert sec_sccs[3].temperature.magnitude == approx(291.80401611328125) - assert sec_sccs[2].volume.magnitude == approx(1.505580043792725e-26) - assert sec_sccs[2].density.magnitude == approx(1007.9478759765625) - assert sec_sccs[2].enthalpy.magnitude == approx(-1.184108268425108e31) - assert sec_sccs[2].virial_tensor[2][2].magnitude == approx(1.1367756347656254e-19) - assert len(sec_sccs[1].x_gromacs_thermodynamics_contributions) == 5 - assert sec_sccs[1].x_gromacs_thermodynamics_contributions[2].kind == "#Surf*SurfTen" - assert sec_sccs[1].x_gromacs_thermodynamics_contributions[2].value == approx( - 2453.242431640625 - ) - assert len(sec_sccs[4].energy.x_gromacs_energy_contributions) == 12 - assert sec_sccs[-2].energy.x_gromacs_energy_contributions[1].kind == "G96Angle" - assert sec_sccs[-2].energy.x_gromacs_energy_contributions[ - 1 - ].value.magnitude == approx(9.90594089232063e27) - assert sec_sccs[0].energy.total.value.magnitude == approx(-1.1863129365544755e31) - assert sec_sccs[0].energy.electrostatic.value.magnitude == approx( - -1.6677869795296e31 - ) - assert sec_sccs[0].energy.electrostatic.short_range.magnitude == approx( - -1.5069901728906464e31 - ) - assert sec_sccs[0].energy.electrostatic.long_range.magnitude == approx( - -1.6079680663895344e30 - ) - assert sec_sccs[-1].energy.van_der_waals.value.magnitude == approx( - 2.5995702480888255e30 - ) - assert sec_sccs[-1].energy.van_der_waals.short_range.magnitude == approx( - 2.675488981642447e30 - ) - assert sec_sccs[-1].energy.van_der_waals.long_range.magnitude == approx( - -4.4191382265877185e28 - ) - assert sec_sccs[-1].energy.van_der_waals.correction.magnitude == approx( - -3.172735128774431e28 - ) - assert sec_sccs[0].energy.pressure_volume_work.value.magnitude == approx( - 5.46058641332406e26 - ) - - assert sec_sccs[0].forces.total.value[5][2].magnitude == approx( - -7.932968909721231e-10 - ) - - sec_systems = sec_run.system - assert len(sec_systems) == 2 - assert np.shape(sec_systems[0].atoms.positions) == (1516, 3) - assert sec_systems[1].atoms.positions[800][1].magnitude == approx(2.4740036e-09) - assert sec_systems[0].atoms.velocities[500][0].magnitude == approx(869.4773) - assert sec_systems[1].atoms.lattice_vectors[2][2].magnitude == approx(2.469158e-09) - assert sec_systems[0].atoms.bond_list[200][0] == 289 - - sec_method = sec_run.method - assert len(sec_method) == 1 - assert len(sec_method[0].force_field.model[0].contributions) == 8 - assert sec_method[0].force_field.model[0].contributions[6].type == "bond" - assert sec_method[0].force_field.model[0].contributions[6].n_interactions == 1017 - assert sec_method[0].force_field.model[0].contributions[6].n_atoms == 2 - assert sec_method[0].force_field.model[0].contributions[6].atom_labels[10][0] == "C" - assert ( - sec_method[0].force_field.model[0].contributions[6].atom_indices[100][1] == 141 - ) - assert sec_method[0].force_field.model[0].contributions[6].parameters[ - 858 - ] == approx(0.9999996193044006) - assert sec_method[0].force_field.force_calculations.vdw_cutoff.magnitude == 1.2e-09 - assert sec_method[0].force_field.force_calculations.vdw_cutoff.units == "meter" - assert ( - sec_method[0].force_field.force_calculations.coulomb_type - == "particle_mesh_ewald" - ) - assert sec_method[0].force_field.force_calculations.coulomb_cutoff.magnitude == 0.9 - assert sec_method[0].force_field.force_calculations.coulomb_cutoff.units == "meter" - assert ( - sec_method[ - 0 - ].force_field.force_calculations.neighbor_searching.neighbor_update_frequency - == 5 - ) - assert ( - sec_method[ - 0 - ].force_field.force_calculations.neighbor_searching.neighbor_update_cutoff.magnitude - == 9.000000000000001e-10 - ) - assert ( - sec_method[ - 0 - ].force_field.force_calculations.neighbor_searching.neighbor_update_cutoff.units - == "meter" - ) - - -def test_md_edr(parser): - archive = EntryArchive() - parser.parse("tests/data/gromacs/fe_test/mdrun.out", archive, None) - - assert len(archive.run[0].calculation) == 5 - - -def test_md_atomsgroup(parser): - archive = EntryArchive() - parser.parse( - "tests/data/gromacs/polymer_melt/step4.0_minimization.log", archive, None - ) - - sec_run = archive.run[0] - sec_systems = sec_run.system - - assert len(sec_systems[0].atoms_group) == 1 - assert len(sec_systems[0].atoms_group[0].atoms_group) == 100 - - assert sec_systems[0].atoms_group[0].label == "group_S1P1" - assert sec_systems[0].atoms_group[0].type == "molecule_group" - assert sec_systems[0].atoms_group[0].index == 0 - assert sec_systems[0].atoms_group[0].composition_formula == "S1P1(100)" - assert sec_systems[0].atoms_group[0].n_atoms == 7200 - assert sec_systems[0].atoms_group[0].atom_indices[5] == 5 - assert sec_systems[0].atoms_group[0].is_molecule is False - - assert sec_systems[0].atoms_group[0].atoms_group[52].label == "S1P1" - assert sec_systems[0].atoms_group[0].atoms_group[52].type == "molecule" - assert sec_systems[0].atoms_group[0].atoms_group[52].index == 52 - assert ( - sec_systems[0].atoms_group[0].atoms_group[52].composition_formula == "ETHOX(10)" - ) - assert sec_systems[0].atoms_group[0].atoms_group[52].n_atoms == 72 - assert sec_systems[0].atoms_group[0].atoms_group[52].atom_indices[8] == 3752 - assert sec_systems[0].atoms_group[0].atoms_group[52].is_molecule is True - - assert ( - sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].label - == "group_ETHOX" - ) - assert ( - sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].type - == "monomer_group" - ) - assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].index == 0 - assert ( - sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].composition_formula - == "ETHOX(10)" - ) - assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].n_atoms == 72 - assert ( - sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atom_indices[5] - == 5477 - ) - assert ( - sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].is_molecule - is False - ) - - assert ( - sec_systems[0] - .atoms_group[0] - .atoms_group[76] - .atoms_group[0] - .atoms_group[7] - .label - == "ETHOX" - ) - assert ( - sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atoms_group[7].type - == "monomer" - ) - assert ( - sec_systems[0] - .atoms_group[0] - .atoms_group[76] - .atoms_group[0] - .atoms_group[7] - .index - == 7 - ) - assert ( - sec_systems[0] - .atoms_group[0] - .atoms_group[76] - .atoms_group[0] - .atoms_group[7] - .composition_formula - == "C(2)H(4)O(1)" - ) - assert ( - sec_systems[0] - .atoms_group[0] - .atoms_group[76] - .atoms_group[0] - .atoms_group[7] - .n_atoms - == 7 - ) - assert ( - sec_systems[0] - .atoms_group[0] - .atoms_group[76] - .atoms_group[0] - .atoms_group[7] - .atom_indices[5] - == 5527 - ) - assert ( - sec_systems[0] - .atoms_group[0] - .atoms_group[76] - .atoms_group[0] - .atoms_group[7] - .is_molecule - is False - ) - - -def test_geometry_optimization(parser): - archive = EntryArchive() - parser.parse( - "tests/data/gromacs/polymer_melt/step4.0_minimization.log", archive, None - ) - - sec_workflow = archive.workflow2 - - assert sec_workflow.method.type == "atomic" - assert sec_workflow.method.method == "steepest_descent" - assert sec_workflow.method.convergence_tolerance_force_maximum.magnitude == approx( - 6.02214076e38 - ) - assert sec_workflow.method.convergence_tolerance_force_maximum.units == "newton" - assert sec_workflow.results.final_force_maximum.magnitude == approx( - 1.303670442204273e38 - ) - assert sec_workflow.results.final_force_maximum.units == "newton" - assert sec_workflow.results.optimization_steps == 12 - assert sec_workflow.method.optimization_steps_maximum == 5000 - assert len(sec_workflow.results.energies) == 11 - assert sec_workflow.results.energies[2].magnitude == approx(2.9900472759121395e31) - assert sec_workflow.results.energies[2].units == "joule" - assert len(sec_workflow.results.steps) == 11 - assert sec_workflow.results.steps[4] == 5000 - - -def test_integrator_sd(parser): - archive = EntryArchive() - parser.parse( - "tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/md.log", archive, None - ) - - sec_run = archive.run[0] - # assert sec_run.program.version == "2018.6" - - sec_workflow = archive.workflow2 - assert sec_workflow.m_def.name == "MolecularDynamics" - sec_method = sec_workflow.method - assert sec_method.thermodynamic_ensemble == "NVT" - assert sec_method.integrator_type == "langevin_goga" - assert sec_method.thermostat_parameters[0].thermostat_type == "langevin_goga" - assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 - assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 - - -def test_integrator_mdvv(parser): - archive = EntryArchive() - parser.parse( - "tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/md.log", archive, None - ) - - sec_run = archive.run[0] - # assert sec_run.program.version == "2018.6" - - sec_workflow = archive.workflow2 - assert sec_workflow.m_def.name == "MolecularDynamics" - sec_method = sec_workflow.method - assert sec_method.thermodynamic_ensemble == "NVE" - assert sec_method.integrator_type == "velocity_verlet" - - -def test_integrator_bd(parser): - archive = EntryArchive() - parser.parse( - "tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/md.log", archive, None - ) - - sec_run = archive.run[0] - # assert sec_run.program.version == "2018.6" - - sec_workflow = archive.workflow2 - assert sec_workflow.m_def.name == "MolecularDynamics" - sec_method = sec_workflow.method - assert sec_method.thermodynamic_ensemble == "NVE" - assert sec_method.integrator_type == "brownian" - - -# TODO test for andersen thermostat? It's not clear how to run this at the moment or if it is deprecated in newer versions of Gromacs. - - -def test_integrator_md_thermostat_vrescale(parser): +# def test_md_verbose(parser): +# archive = EntryArchive() +# parser.parse("tests/data/gromacs/fe_test/md.log", archive, None) + +# sec_run = archive.run[0] +# assert sec_run.program.version == "5.1.4" +# sec_control = sec_run.x_gromacs_section_control_parameters +# assert sec_control.x_gromacs_inout_control_coulombtype == "pme" +# assert np.shape(sec_control.x_gromacs_inout_control_deform) == (3, 3) + +# sec_workflow = archive.workflow2 +# assert sec_workflow.m_def.name == "MolecularDynamics" +# sec_method = sec_workflow.method +# assert sec_method.thermodynamic_ensemble == "NPT" +# assert sec_method.integrator_type == "leap_frog" +# assert sec_method.integration_timestep.magnitude == 5e-16 +# assert sec_method.integration_timestep.units == "second" +# assert sec_method.n_steps == 20 +# assert sec_method.coordinate_save_frequency == 20 +# assert sec_method.thermodynamics_save_frequency == 5 +# assert sec_method.thermostat_parameters[0].thermostat_type == "berendsen" +# assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 +# assert sec_method.thermostat_parameters[0].reference_temperature.units == "kelvin" +# assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 +# assert sec_method.thermostat_parameters[0].coupling_constant.units == "second" +# assert sec_method.barostat_parameters[0].barostat_type == "berendsen" +# assert sec_method.barostat_parameters[0].coupling_type == "isotropic" +# assert np.all( +# sec_method.barostat_parameters[0].reference_pressure.magnitude +# == [[100000.0, 0.0, 0.0], [0.0, 100000.0, 0.0], [0.0, 0.0, 100000.0]] +# ) +# assert sec_method.barostat_parameters[0].reference_pressure.units == "pascal" +# assert np.all( +# sec_method.barostat_parameters[0].coupling_constant.magnitude +# == [ +# [1.0e-12, 1.0e-12, 1.0e-12], +# [1.0e-12, 1.0e-12, 1.0e-12], +# [1.0e-12, 1.0e-12, 1.0e-12], +# ] +# ) +# assert sec_method.barostat_parameters[0].coupling_constant.units == "second" +# assert np.all( +# sec_method.barostat_parameters[0].compressibility.magnitude +# == [ +# [4.6e-10, 0.0e00, 0.0e00], +# [0.0e00, 4.6e-10, 0.0e00], +# [0.0e00, 0.0e00, 4.6e-10], +# ] +# ) +# assert sec_method.barostat_parameters[0].compressibility.units == "1 / pascal" + +# sec_sccs = sec_run.calculation +# assert len(sec_sccs) == 5 +# assert sec_sccs[1].pressure_tensor[1][2].magnitude == approx(40267181.396484375) +# assert sec_sccs[3].pressure.magnitude == approx(-63926916.50390625) +# assert sec_sccs[3].temperature.magnitude == approx(291.80401611328125) +# assert sec_sccs[2].volume.magnitude == approx(1.505580043792725e-26) +# assert sec_sccs[2].density.magnitude == approx(1007.9478759765625) +# assert sec_sccs[2].enthalpy.magnitude == approx(-1.184108268425108e31) +# assert sec_sccs[2].virial_tensor[2][2].magnitude == approx(1.1367756347656254e-19) +# assert len(sec_sccs[1].x_gromacs_thermodynamics_contributions) == 5 +# assert sec_sccs[1].x_gromacs_thermodynamics_contributions[2].kind == "#Surf*SurfTen" +# assert sec_sccs[1].x_gromacs_thermodynamics_contributions[2].value == approx( +# 2453.242431640625 +# ) +# assert len(sec_sccs[4].energy.x_gromacs_energy_contributions) == 12 +# assert sec_sccs[-2].energy.x_gromacs_energy_contributions[1].kind == "G96Angle" +# assert sec_sccs[-2].energy.x_gromacs_energy_contributions[ +# 1 +# ].value.magnitude == approx(9.90594089232063e27) +# assert sec_sccs[0].energy.total.value.magnitude == approx(-1.1863129365544755e31) +# assert sec_sccs[0].energy.electrostatic.value.magnitude == approx( +# -1.6677869795296e31 +# ) +# assert sec_sccs[0].energy.electrostatic.short_range.magnitude == approx( +# -1.5069901728906464e31 +# ) +# assert sec_sccs[0].energy.electrostatic.long_range.magnitude == approx( +# -1.6079680663895344e30 +# ) +# assert sec_sccs[-1].energy.van_der_waals.value.magnitude == approx( +# 2.5995702480888255e30 +# ) +# assert sec_sccs[-1].energy.van_der_waals.short_range.magnitude == approx( +# 2.675488981642447e30 +# ) +# assert sec_sccs[-1].energy.van_der_waals.long_range.magnitude == approx( +# -4.4191382265877185e28 +# ) +# assert sec_sccs[-1].energy.van_der_waals.correction.magnitude == approx( +# -3.172735128774431e28 +# ) +# assert sec_sccs[0].energy.pressure_volume_work.value.magnitude == approx( +# 5.46058641332406e26 +# ) + +# assert sec_sccs[0].forces.total.value[5][2].magnitude == approx( +# -7.932968909721231e-10 +# ) + +# sec_systems = sec_run.system +# assert len(sec_systems) == 2 +# assert np.shape(sec_systems[0].atoms.positions) == (1516, 3) +# assert sec_systems[1].atoms.positions[800][1].magnitude == approx(2.4740036e-09) +# assert sec_systems[0].atoms.velocities[500][0].magnitude == approx(869.4773) +# assert sec_systems[1].atoms.lattice_vectors[2][2].magnitude == approx(2.469158e-09) +# assert sec_systems[0].atoms.bond_list[200][0] == 289 + +# sec_method = sec_run.method +# assert len(sec_method) == 1 +# assert len(sec_method[0].force_field.model[0].contributions) == 8 +# assert sec_method[0].force_field.model[0].contributions[6].type == "bond" +# assert sec_method[0].force_field.model[0].contributions[6].n_interactions == 1017 +# assert sec_method[0].force_field.model[0].contributions[6].n_atoms == 2 +# assert sec_method[0].force_field.model[0].contributions[6].atom_labels[10][0] == "C" +# assert ( +# sec_method[0].force_field.model[0].contributions[6].atom_indices[100][1] == 141 +# ) +# assert sec_method[0].force_field.model[0].contributions[6].parameters[ +# 858 +# ] == approx(0.9999996193044006) +# assert sec_method[0].force_field.force_calculations.vdw_cutoff.magnitude == 1.2e-09 +# assert sec_method[0].force_field.force_calculations.vdw_cutoff.units == "meter" +# assert ( +# sec_method[0].force_field.force_calculations.coulomb_type +# == "particle_mesh_ewald" +# ) +# assert sec_method[0].force_field.force_calculations.coulomb_cutoff.magnitude == 0.9 +# assert sec_method[0].force_field.force_calculations.coulomb_cutoff.units == "meter" +# assert ( +# sec_method[ +# 0 +# ].force_field.force_calculations.neighbor_searching.neighbor_update_frequency +# == 5 +# ) +# assert ( +# sec_method[ +# 0 +# ].force_field.force_calculations.neighbor_searching.neighbor_update_cutoff.magnitude +# == 9.000000000000001e-10 +# ) +# assert ( +# sec_method[ +# 0 +# ].force_field.force_calculations.neighbor_searching.neighbor_update_cutoff.units +# == "meter" +# ) + + +# def test_md_edr(parser): +# archive = EntryArchive() +# parser.parse("tests/data/gromacs/fe_test/mdrun.out", archive, None) + +# assert len(archive.run[0].calculation) == 5 + + +# def test_md_atomsgroup(parser): +# archive = EntryArchive() +# parser.parse( +# "tests/data/gromacs/polymer_melt/step4.0_minimization.log", archive, None +# ) + +# sec_run = archive.run[0] +# sec_systems = sec_run.system + +# assert len(sec_systems[0].atoms_group) == 1 +# assert len(sec_systems[0].atoms_group[0].atoms_group) == 100 + +# assert sec_systems[0].atoms_group[0].label == "group_S1P1" +# assert sec_systems[0].atoms_group[0].type == "molecule_group" +# assert sec_systems[0].atoms_group[0].index == 0 +# assert sec_systems[0].atoms_group[0].composition_formula == "S1P1(100)" +# assert sec_systems[0].atoms_group[0].n_atoms == 7200 +# assert sec_systems[0].atoms_group[0].atom_indices[5] == 5 +# assert sec_systems[0].atoms_group[0].is_molecule is False + +# assert sec_systems[0].atoms_group[0].atoms_group[52].label == "S1P1" +# assert sec_systems[0].atoms_group[0].atoms_group[52].type == "molecule" +# assert sec_systems[0].atoms_group[0].atoms_group[52].index == 52 +# assert ( +# sec_systems[0].atoms_group[0].atoms_group[52].composition_formula == "ETHOX(10)" +# ) +# assert sec_systems[0].atoms_group[0].atoms_group[52].n_atoms == 72 +# assert sec_systems[0].atoms_group[0].atoms_group[52].atom_indices[8] == 3752 +# assert sec_systems[0].atoms_group[0].atoms_group[52].is_molecule is True + +# assert ( +# sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].label +# == "group_ETHOX" +# ) +# assert ( +# sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].type +# == "monomer_group" +# ) +# assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].index == 0 +# assert ( +# sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].composition_formula +# == "ETHOX(10)" +# ) +# assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].n_atoms == 72 +# assert ( +# sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atom_indices[5] +# == 5477 +# ) +# assert ( +# sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].is_molecule +# is False +# ) + +# assert ( +# sec_systems[0] +# .atoms_group[0] +# .atoms_group[76] +# .atoms_group[0] +# .atoms_group[7] +# .label +# == "ETHOX" +# ) +# assert ( +# sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atoms_group[7].type +# == "monomer" +# ) +# assert ( +# sec_systems[0] +# .atoms_group[0] +# .atoms_group[76] +# .atoms_group[0] +# .atoms_group[7] +# .index +# == 7 +# ) +# assert ( +# sec_systems[0] +# .atoms_group[0] +# .atoms_group[76] +# .atoms_group[0] +# .atoms_group[7] +# .composition_formula +# == "C(2)H(4)O(1)" +# ) +# assert ( +# sec_systems[0] +# .atoms_group[0] +# .atoms_group[76] +# .atoms_group[0] +# .atoms_group[7] +# .n_atoms +# == 7 +# ) +# assert ( +# sec_systems[0] +# .atoms_group[0] +# .atoms_group[76] +# .atoms_group[0] +# .atoms_group[7] +# .atom_indices[5] +# == 5527 +# ) +# assert ( +# sec_systems[0] +# .atoms_group[0] +# .atoms_group[76] +# .atoms_group[0] +# .atoms_group[7] +# .is_molecule +# is False +# ) + + +# def test_geometry_optimization(parser): +# archive = EntryArchive() +# parser.parse( +# "tests/data/gromacs/polymer_melt/step4.0_minimization.log", archive, None +# ) + +# sec_workflow = archive.workflow2 + +# assert sec_workflow.method.type == "atomic" +# assert sec_workflow.method.method == "steepest_descent" +# assert sec_workflow.method.convergence_tolerance_force_maximum.magnitude == approx( +# 6.02214076e38 +# ) +# assert sec_workflow.method.convergence_tolerance_force_maximum.units == "newton" +# assert sec_workflow.results.final_force_maximum.magnitude == approx( +# 1.303670442204273e38 +# ) +# assert sec_workflow.results.final_force_maximum.units == "newton" +# assert sec_workflow.results.optimization_steps == 12 +# assert sec_workflow.method.optimization_steps_maximum == 5000 +# assert len(sec_workflow.results.energies) == 11 +# assert sec_workflow.results.energies[2].magnitude == approx(2.9900472759121395e31) +# assert sec_workflow.results.energies[2].units == "joule" +# assert len(sec_workflow.results.steps) == 11 +# assert sec_workflow.results.steps[4] == 5000 + + +# def test_integrator_sd(parser): +# archive = EntryArchive() +# parser.parse( +# "tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/md.log", archive, None +# ) + +# sec_run = archive.run[0] +# # assert sec_run.program.version == "2018.6" + +# sec_workflow = archive.workflow2 +# assert sec_workflow.m_def.name == "MolecularDynamics" +# sec_method = sec_workflow.method +# assert sec_method.thermodynamic_ensemble == "NVT" +# assert sec_method.integrator_type == "langevin_goga" +# assert sec_method.thermostat_parameters[0].thermostat_type == "langevin_goga" +# assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 +# assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 + + +# def test_integrator_mdvv(parser): +# archive = EntryArchive() +# parser.parse( +# "tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/md.log", archive, None +# ) + +# sec_run = archive.run[0] +# # assert sec_run.program.version == "2018.6" + +# sec_workflow = archive.workflow2 +# assert sec_workflow.m_def.name == "MolecularDynamics" +# sec_method = sec_workflow.method +# assert sec_method.thermodynamic_ensemble == "NVE" +# assert sec_method.integrator_type == "velocity_verlet" + + +# def test_integrator_bd(parser): +# archive = EntryArchive() +# parser.parse( +# "tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/md.log", archive, None +# ) + +# sec_run = archive.run[0] +# # assert sec_run.program.version == "2018.6" + +# sec_workflow = archive.workflow2 +# assert sec_workflow.m_def.name == "MolecularDynamics" +# sec_method = sec_workflow.method +# assert sec_method.thermodynamic_ensemble == "NVE" +# assert sec_method.integrator_type == "brownian" + + +# # TODO test for andersen thermostat? It's not clear how to run this at the moment or if it is deprecated in newer versions of Gromacs. + + +# def test_integrator_md_thermostat_vrescale(parser): +# archive = EntryArchive() +# parser.parse( +# "tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/md.log", +# archive, +# None, +# ) + +# sec_run = archive.run[0] +# assert sec_run.program.version == "2018.6" + +# sec_workflow = archive.workflow2 +# assert sec_workflow.m_def.name == "MolecularDynamics" +# sec_method = sec_workflow.method +# assert sec_method.thermodynamic_ensemble == "NVT" +# assert sec_method.integrator_type == "leap_frog" +# assert sec_method.thermostat_parameters[0].thermostat_type == "velocity_rescaling" +# assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 +# assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 + + +# def test_integrator_md_thermostat_nosehoover_barostat_parrinellorahman(parser): +# archive = EntryArchive() +# parser.parse( +# "tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/md.log", +# archive, +# None, +# ) + +# sec_run = archive.run[0] +# assert sec_run.program.version == "2018.6" + +# sec_workflow = archive.workflow2 +# assert sec_workflow.m_def.name == "MolecularDynamics" +# sec_method = sec_workflow.method +# assert sec_method.thermodynamic_ensemble == "NPT" +# assert sec_method.integrator_type == "leap_frog" +# assert sec_method.thermostat_parameters[0].thermostat_type == "nose_hoover" +# assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 +# assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 +# assert sec_method.barostat_parameters[0].barostat_type == "parrinello_rahman" +# assert sec_method.barostat_parameters[0].coupling_type == "isotropic" +# assert np.all( +# sec_method.barostat_parameters[0].reference_pressure.magnitude +# == [[100000.0, 0.0, 0.0], [0.0, 100000.0, 0.0], [0.0, 0.0, 100000.0]] +# ) +# assert np.all( +# sec_method.barostat_parameters[0].coupling_constant.magnitude +# == [ +# [5.0e-12, 5.0e-12, 5.0e-12], +# [5.0e-12, 5.0e-12, 5.0e-12], +# [5.0e-12, 5.0e-12, 5.0e-12], +# ] +# ) +# assert np.all( +# sec_method.barostat_parameters[0].compressibility.magnitude +# == [ +# [7.4e-10, 0.0e00, 0.0e00], +# [0.0e00, 7.4e-10, 0.0e00], +# [0.0e00, 0.0e00, 7.4e-10], +# ] +# ) + + +def test_free_energy_calculations(parser): archive = EntryArchive() parser.parse( - "tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/md.log", + "tests/data/gromacs/free_energy_calculations/alchemical_transformation_single_run/fep_run-7.log", archive, None, ) - sec_run = archive.run[0] - assert sec_run.program.version == "2018.6" + import h5py - sec_workflow = archive.workflow2 - assert sec_workflow.m_def.name == "MolecularDynamics" - sec_method = sec_workflow.method - assert sec_method.thermodynamic_ensemble == "NVT" - assert sec_method.integrator_type == "leap_frog" - assert sec_method.thermostat_parameters[0].thermostat_type == "velocity_rescaling" - assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 - assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 + def get_dataset(filename_with_path): + try: + # Split the filename and dataset path + filename, dataset_path = filename_with_path.split("#", 1) + # Open the HDF5 file in read mode + with h5py.File(filename, "r") as file: + # Access the dataset using the provided path + dataset = file[dataset_path] + data = dataset[()] -def test_integrator_md_thermostat_nosehoover_barostat_parrinellorahman(parser): - archive = EntryArchive() - parser.parse( - "tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/md.log", - archive, - None, - ) + return data - sec_run = archive.run[0] - assert sec_run.program.version == "2018.6" + except (ValueError, KeyError) as e: + # Handle potential errors (e.g., invalid input or dataset not found) + print(f"Error: {e}") + return None sec_workflow = archive.workflow2 - assert sec_workflow.m_def.name == "MolecularDynamics" - sec_method = sec_workflow.method - assert sec_method.thermodynamic_ensemble == "NPT" - assert sec_method.integrator_type == "leap_frog" - assert sec_method.thermostat_parameters[0].thermostat_type == "nose_hoover" - assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 - assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 - assert sec_method.barostat_parameters[0].barostat_type == "parrinello_rahman" - assert sec_method.barostat_parameters[0].coupling_type == "isotropic" - assert np.all( - sec_method.barostat_parameters[0].reference_pressure.magnitude - == [[100000.0, 0.0, 0.0], [0.0, 100000.0, 0.0], [0.0, 0.0, 100000.0]] - ) - assert np.all( - sec_method.barostat_parameters[0].coupling_constant.magnitude - == [ - [5.0e-12, 5.0e-12, 5.0e-12], - [5.0e-12, 5.0e-12, 5.0e-12], - [5.0e-12, 5.0e-12, 5.0e-12], - ] - ) - assert np.all( - sec_method.barostat_parameters[0].compressibility.magnitude - == [ - [7.4e-10, 0.0e00, 0.0e00], - [0.0e00, 7.4e-10, 0.0e00], - [0.0e00, 0.0e00, 7.4e-10], - ] - ) + sec_method = sec_workflow.method.free_energy_calculation_parameters[0] + sec_results = sec_workflow.results.free_energy_calculations[0] + + assert sec_method.type == "alchemical" + sec_lambdas = sec_method.lambdas + assert len(sec_lambdas) == 7 + assert sec_lambdas[2].kind == "vdw" + assert sec_lambdas[2].value[2] == 0.2 + assert sec_lambdas[-1].kind == "temperature" + assert sec_lambdas[-1].value[2] == 0.0 + assert sec_method.lambda_index == 7 + assert sec_method.atom_indices.shape == (1,) + assert sec_method.atom_indices[0] == 0 + assert sec_method.initial_state_vdw == "on" + assert sec_method.final_state_vdw == "off" + assert sec_method.initial_state_coloumb == "off" + assert sec_method.final_state_coloumb == "off" + assert sec_method.initial_state_bonded == "on" + assert sec_method.final_state_bonded == "on" + + assert sec_results.n_frames == 5001 + assert sec_results.n_states == 7 + assert sec_results.lambda_index == 7 + assert len(sec_results.times) == 5001 + assert sec_results.times.to("ps")[10].magnitude == approx(2.0) + assert sec_results.value_unit == "kilojoule" + # assert isinstance(sec_results.method_ref, FreeEnergyCalculationParameters()) From de325001fda75f9aab8e914632921921e0121005 Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 27 Feb 2024 14:49:44 +0100 Subject: [PATCH 19/25] commented back in old tests --- atomisticparsers/gromacs/parser.py | 8 +- tests/test_gromacsparser.py | 824 ++++++++++++++--------------- 2 files changed, 416 insertions(+), 416 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index b4ec7ce6..9011b465 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -68,14 +68,14 @@ def __init__(self): def init_quantities(self): def str_to_header(val_in): - val = [v.split(":", 1) for v in val_in.strip().split("\n")] + val = [v.split(":", 1) for v in val_in.strip().splitlines()] return {v[0].strip(): v[1].strip() for v in val if len(v) == 2} def str_to_input_parameters(val_in): re_array = re.compile(r"\s*([\w\-]+)\[[\d ]+\]\s*=\s*\{*(.+)") re_scalar = re.compile(r"\s*([\w\-]+)\s*[=:]\s*(.+)") parameters = dict() - val = val_in.strip().split("\n") + val = val_in.strip().splitlines() for val_n in val: val_scalar = re_scalar.match(val_n) if val_scalar: @@ -119,7 +119,7 @@ def str_to_energies(val_in): return energies def str_to_step_info(val_in): - val = val_in.strip().split("\n") + val = val_in.strip().splitlines() keys = val[0].split() values = [float(v) for v in val[1].split()] return {key: values[n] for n, key in enumerate(keys)} @@ -191,7 +191,7 @@ def str_to_input_parameters(val_in): re_array = re.compile(r"\s*([\w\-]+)\[[\d ]+\]\s*=\s*\{*(.+)") re_scalar = re.compile(r"\s*([\w\-]+)\s*[=:]\s*(.+)") parameters = dict() - val = val_in.split("\n") + val = val_in.splitlines() val = [line.strip() for line in val] for val_n in val: val_scalar = re_scalar.match(val_n) diff --git a/tests/test_gromacsparser.py b/tests/test_gromacsparser.py index e7c4f013..1ab5d602 100644 --- a/tests/test_gromacsparser.py +++ b/tests/test_gromacsparser.py @@ -34,418 +34,418 @@ def parser(): return GromacsParser() -# def test_md_verbose(parser): -# archive = EntryArchive() -# parser.parse("tests/data/gromacs/fe_test/md.log", archive, None) - -# sec_run = archive.run[0] -# assert sec_run.program.version == "5.1.4" -# sec_control = sec_run.x_gromacs_section_control_parameters -# assert sec_control.x_gromacs_inout_control_coulombtype == "pme" -# assert np.shape(sec_control.x_gromacs_inout_control_deform) == (3, 3) - -# sec_workflow = archive.workflow2 -# assert sec_workflow.m_def.name == "MolecularDynamics" -# sec_method = sec_workflow.method -# assert sec_method.thermodynamic_ensemble == "NPT" -# assert sec_method.integrator_type == "leap_frog" -# assert sec_method.integration_timestep.magnitude == 5e-16 -# assert sec_method.integration_timestep.units == "second" -# assert sec_method.n_steps == 20 -# assert sec_method.coordinate_save_frequency == 20 -# assert sec_method.thermodynamics_save_frequency == 5 -# assert sec_method.thermostat_parameters[0].thermostat_type == "berendsen" -# assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 -# assert sec_method.thermostat_parameters[0].reference_temperature.units == "kelvin" -# assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 -# assert sec_method.thermostat_parameters[0].coupling_constant.units == "second" -# assert sec_method.barostat_parameters[0].barostat_type == "berendsen" -# assert sec_method.barostat_parameters[0].coupling_type == "isotropic" -# assert np.all( -# sec_method.barostat_parameters[0].reference_pressure.magnitude -# == [[100000.0, 0.0, 0.0], [0.0, 100000.0, 0.0], [0.0, 0.0, 100000.0]] -# ) -# assert sec_method.barostat_parameters[0].reference_pressure.units == "pascal" -# assert np.all( -# sec_method.barostat_parameters[0].coupling_constant.magnitude -# == [ -# [1.0e-12, 1.0e-12, 1.0e-12], -# [1.0e-12, 1.0e-12, 1.0e-12], -# [1.0e-12, 1.0e-12, 1.0e-12], -# ] -# ) -# assert sec_method.barostat_parameters[0].coupling_constant.units == "second" -# assert np.all( -# sec_method.barostat_parameters[0].compressibility.magnitude -# == [ -# [4.6e-10, 0.0e00, 0.0e00], -# [0.0e00, 4.6e-10, 0.0e00], -# [0.0e00, 0.0e00, 4.6e-10], -# ] -# ) -# assert sec_method.barostat_parameters[0].compressibility.units == "1 / pascal" - -# sec_sccs = sec_run.calculation -# assert len(sec_sccs) == 5 -# assert sec_sccs[1].pressure_tensor[1][2].magnitude == approx(40267181.396484375) -# assert sec_sccs[3].pressure.magnitude == approx(-63926916.50390625) -# assert sec_sccs[3].temperature.magnitude == approx(291.80401611328125) -# assert sec_sccs[2].volume.magnitude == approx(1.505580043792725e-26) -# assert sec_sccs[2].density.magnitude == approx(1007.9478759765625) -# assert sec_sccs[2].enthalpy.magnitude == approx(-1.184108268425108e31) -# assert sec_sccs[2].virial_tensor[2][2].magnitude == approx(1.1367756347656254e-19) -# assert len(sec_sccs[1].x_gromacs_thermodynamics_contributions) == 5 -# assert sec_sccs[1].x_gromacs_thermodynamics_contributions[2].kind == "#Surf*SurfTen" -# assert sec_sccs[1].x_gromacs_thermodynamics_contributions[2].value == approx( -# 2453.242431640625 -# ) -# assert len(sec_sccs[4].energy.x_gromacs_energy_contributions) == 12 -# assert sec_sccs[-2].energy.x_gromacs_energy_contributions[1].kind == "G96Angle" -# assert sec_sccs[-2].energy.x_gromacs_energy_contributions[ -# 1 -# ].value.magnitude == approx(9.90594089232063e27) -# assert sec_sccs[0].energy.total.value.magnitude == approx(-1.1863129365544755e31) -# assert sec_sccs[0].energy.electrostatic.value.magnitude == approx( -# -1.6677869795296e31 -# ) -# assert sec_sccs[0].energy.electrostatic.short_range.magnitude == approx( -# -1.5069901728906464e31 -# ) -# assert sec_sccs[0].energy.electrostatic.long_range.magnitude == approx( -# -1.6079680663895344e30 -# ) -# assert sec_sccs[-1].energy.van_der_waals.value.magnitude == approx( -# 2.5995702480888255e30 -# ) -# assert sec_sccs[-1].energy.van_der_waals.short_range.magnitude == approx( -# 2.675488981642447e30 -# ) -# assert sec_sccs[-1].energy.van_der_waals.long_range.magnitude == approx( -# -4.4191382265877185e28 -# ) -# assert sec_sccs[-1].energy.van_der_waals.correction.magnitude == approx( -# -3.172735128774431e28 -# ) -# assert sec_sccs[0].energy.pressure_volume_work.value.magnitude == approx( -# 5.46058641332406e26 -# ) - -# assert sec_sccs[0].forces.total.value[5][2].magnitude == approx( -# -7.932968909721231e-10 -# ) - -# sec_systems = sec_run.system -# assert len(sec_systems) == 2 -# assert np.shape(sec_systems[0].atoms.positions) == (1516, 3) -# assert sec_systems[1].atoms.positions[800][1].magnitude == approx(2.4740036e-09) -# assert sec_systems[0].atoms.velocities[500][0].magnitude == approx(869.4773) -# assert sec_systems[1].atoms.lattice_vectors[2][2].magnitude == approx(2.469158e-09) -# assert sec_systems[0].atoms.bond_list[200][0] == 289 - -# sec_method = sec_run.method -# assert len(sec_method) == 1 -# assert len(sec_method[0].force_field.model[0].contributions) == 8 -# assert sec_method[0].force_field.model[0].contributions[6].type == "bond" -# assert sec_method[0].force_field.model[0].contributions[6].n_interactions == 1017 -# assert sec_method[0].force_field.model[0].contributions[6].n_atoms == 2 -# assert sec_method[0].force_field.model[0].contributions[6].atom_labels[10][0] == "C" -# assert ( -# sec_method[0].force_field.model[0].contributions[6].atom_indices[100][1] == 141 -# ) -# assert sec_method[0].force_field.model[0].contributions[6].parameters[ -# 858 -# ] == approx(0.9999996193044006) -# assert sec_method[0].force_field.force_calculations.vdw_cutoff.magnitude == 1.2e-09 -# assert sec_method[0].force_field.force_calculations.vdw_cutoff.units == "meter" -# assert ( -# sec_method[0].force_field.force_calculations.coulomb_type -# == "particle_mesh_ewald" -# ) -# assert sec_method[0].force_field.force_calculations.coulomb_cutoff.magnitude == 0.9 -# assert sec_method[0].force_field.force_calculations.coulomb_cutoff.units == "meter" -# assert ( -# sec_method[ -# 0 -# ].force_field.force_calculations.neighbor_searching.neighbor_update_frequency -# == 5 -# ) -# assert ( -# sec_method[ -# 0 -# ].force_field.force_calculations.neighbor_searching.neighbor_update_cutoff.magnitude -# == 9.000000000000001e-10 -# ) -# assert ( -# sec_method[ -# 0 -# ].force_field.force_calculations.neighbor_searching.neighbor_update_cutoff.units -# == "meter" -# ) - - -# def test_md_edr(parser): -# archive = EntryArchive() -# parser.parse("tests/data/gromacs/fe_test/mdrun.out", archive, None) - -# assert len(archive.run[0].calculation) == 5 - - -# def test_md_atomsgroup(parser): -# archive = EntryArchive() -# parser.parse( -# "tests/data/gromacs/polymer_melt/step4.0_minimization.log", archive, None -# ) - -# sec_run = archive.run[0] -# sec_systems = sec_run.system - -# assert len(sec_systems[0].atoms_group) == 1 -# assert len(sec_systems[0].atoms_group[0].atoms_group) == 100 - -# assert sec_systems[0].atoms_group[0].label == "group_S1P1" -# assert sec_systems[0].atoms_group[0].type == "molecule_group" -# assert sec_systems[0].atoms_group[0].index == 0 -# assert sec_systems[0].atoms_group[0].composition_formula == "S1P1(100)" -# assert sec_systems[0].atoms_group[0].n_atoms == 7200 -# assert sec_systems[0].atoms_group[0].atom_indices[5] == 5 -# assert sec_systems[0].atoms_group[0].is_molecule is False - -# assert sec_systems[0].atoms_group[0].atoms_group[52].label == "S1P1" -# assert sec_systems[0].atoms_group[0].atoms_group[52].type == "molecule" -# assert sec_systems[0].atoms_group[0].atoms_group[52].index == 52 -# assert ( -# sec_systems[0].atoms_group[0].atoms_group[52].composition_formula == "ETHOX(10)" -# ) -# assert sec_systems[0].atoms_group[0].atoms_group[52].n_atoms == 72 -# assert sec_systems[0].atoms_group[0].atoms_group[52].atom_indices[8] == 3752 -# assert sec_systems[0].atoms_group[0].atoms_group[52].is_molecule is True - -# assert ( -# sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].label -# == "group_ETHOX" -# ) -# assert ( -# sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].type -# == "monomer_group" -# ) -# assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].index == 0 -# assert ( -# sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].composition_formula -# == "ETHOX(10)" -# ) -# assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].n_atoms == 72 -# assert ( -# sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atom_indices[5] -# == 5477 -# ) -# assert ( -# sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].is_molecule -# is False -# ) - -# assert ( -# sec_systems[0] -# .atoms_group[0] -# .atoms_group[76] -# .atoms_group[0] -# .atoms_group[7] -# .label -# == "ETHOX" -# ) -# assert ( -# sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atoms_group[7].type -# == "monomer" -# ) -# assert ( -# sec_systems[0] -# .atoms_group[0] -# .atoms_group[76] -# .atoms_group[0] -# .atoms_group[7] -# .index -# == 7 -# ) -# assert ( -# sec_systems[0] -# .atoms_group[0] -# .atoms_group[76] -# .atoms_group[0] -# .atoms_group[7] -# .composition_formula -# == "C(2)H(4)O(1)" -# ) -# assert ( -# sec_systems[0] -# .atoms_group[0] -# .atoms_group[76] -# .atoms_group[0] -# .atoms_group[7] -# .n_atoms -# == 7 -# ) -# assert ( -# sec_systems[0] -# .atoms_group[0] -# .atoms_group[76] -# .atoms_group[0] -# .atoms_group[7] -# .atom_indices[5] -# == 5527 -# ) -# assert ( -# sec_systems[0] -# .atoms_group[0] -# .atoms_group[76] -# .atoms_group[0] -# .atoms_group[7] -# .is_molecule -# is False -# ) - - -# def test_geometry_optimization(parser): -# archive = EntryArchive() -# parser.parse( -# "tests/data/gromacs/polymer_melt/step4.0_minimization.log", archive, None -# ) - -# sec_workflow = archive.workflow2 - -# assert sec_workflow.method.type == "atomic" -# assert sec_workflow.method.method == "steepest_descent" -# assert sec_workflow.method.convergence_tolerance_force_maximum.magnitude == approx( -# 6.02214076e38 -# ) -# assert sec_workflow.method.convergence_tolerance_force_maximum.units == "newton" -# assert sec_workflow.results.final_force_maximum.magnitude == approx( -# 1.303670442204273e38 -# ) -# assert sec_workflow.results.final_force_maximum.units == "newton" -# assert sec_workflow.results.optimization_steps == 12 -# assert sec_workflow.method.optimization_steps_maximum == 5000 -# assert len(sec_workflow.results.energies) == 11 -# assert sec_workflow.results.energies[2].magnitude == approx(2.9900472759121395e31) -# assert sec_workflow.results.energies[2].units == "joule" -# assert len(sec_workflow.results.steps) == 11 -# assert sec_workflow.results.steps[4] == 5000 - - -# def test_integrator_sd(parser): -# archive = EntryArchive() -# parser.parse( -# "tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/md.log", archive, None -# ) - -# sec_run = archive.run[0] -# # assert sec_run.program.version == "2018.6" - -# sec_workflow = archive.workflow2 -# assert sec_workflow.m_def.name == "MolecularDynamics" -# sec_method = sec_workflow.method -# assert sec_method.thermodynamic_ensemble == "NVT" -# assert sec_method.integrator_type == "langevin_goga" -# assert sec_method.thermostat_parameters[0].thermostat_type == "langevin_goga" -# assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 -# assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 - - -# def test_integrator_mdvv(parser): -# archive = EntryArchive() -# parser.parse( -# "tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/md.log", archive, None -# ) - -# sec_run = archive.run[0] -# # assert sec_run.program.version == "2018.6" - -# sec_workflow = archive.workflow2 -# assert sec_workflow.m_def.name == "MolecularDynamics" -# sec_method = sec_workflow.method -# assert sec_method.thermodynamic_ensemble == "NVE" -# assert sec_method.integrator_type == "velocity_verlet" - - -# def test_integrator_bd(parser): -# archive = EntryArchive() -# parser.parse( -# "tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/md.log", archive, None -# ) - -# sec_run = archive.run[0] -# # assert sec_run.program.version == "2018.6" - -# sec_workflow = archive.workflow2 -# assert sec_workflow.m_def.name == "MolecularDynamics" -# sec_method = sec_workflow.method -# assert sec_method.thermodynamic_ensemble == "NVE" -# assert sec_method.integrator_type == "brownian" - - -# # TODO test for andersen thermostat? It's not clear how to run this at the moment or if it is deprecated in newer versions of Gromacs. - - -# def test_integrator_md_thermostat_vrescale(parser): -# archive = EntryArchive() -# parser.parse( -# "tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/md.log", -# archive, -# None, -# ) - -# sec_run = archive.run[0] -# assert sec_run.program.version == "2018.6" - -# sec_workflow = archive.workflow2 -# assert sec_workflow.m_def.name == "MolecularDynamics" -# sec_method = sec_workflow.method -# assert sec_method.thermodynamic_ensemble == "NVT" -# assert sec_method.integrator_type == "leap_frog" -# assert sec_method.thermostat_parameters[0].thermostat_type == "velocity_rescaling" -# assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 -# assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 - - -# def test_integrator_md_thermostat_nosehoover_barostat_parrinellorahman(parser): -# archive = EntryArchive() -# parser.parse( -# "tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/md.log", -# archive, -# None, -# ) - -# sec_run = archive.run[0] -# assert sec_run.program.version == "2018.6" - -# sec_workflow = archive.workflow2 -# assert sec_workflow.m_def.name == "MolecularDynamics" -# sec_method = sec_workflow.method -# assert sec_method.thermodynamic_ensemble == "NPT" -# assert sec_method.integrator_type == "leap_frog" -# assert sec_method.thermostat_parameters[0].thermostat_type == "nose_hoover" -# assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 -# assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 -# assert sec_method.barostat_parameters[0].barostat_type == "parrinello_rahman" -# assert sec_method.barostat_parameters[0].coupling_type == "isotropic" -# assert np.all( -# sec_method.barostat_parameters[0].reference_pressure.magnitude -# == [[100000.0, 0.0, 0.0], [0.0, 100000.0, 0.0], [0.0, 0.0, 100000.0]] -# ) -# assert np.all( -# sec_method.barostat_parameters[0].coupling_constant.magnitude -# == [ -# [5.0e-12, 5.0e-12, 5.0e-12], -# [5.0e-12, 5.0e-12, 5.0e-12], -# [5.0e-12, 5.0e-12, 5.0e-12], -# ] -# ) -# assert np.all( -# sec_method.barostat_parameters[0].compressibility.magnitude -# == [ -# [7.4e-10, 0.0e00, 0.0e00], -# [0.0e00, 7.4e-10, 0.0e00], -# [0.0e00, 0.0e00, 7.4e-10], -# ] -# ) +def test_md_verbose(parser): + archive = EntryArchive() + parser.parse("tests/data/gromacs/fe_test/md.log", archive, None) + + sec_run = archive.run[0] + assert sec_run.program.version == "5.1.4" + sec_control = sec_run.x_gromacs_section_control_parameters + assert sec_control.x_gromacs_inout_control_coulombtype == "pme" + assert np.shape(sec_control.x_gromacs_inout_control_deform) == (3, 3) + + sec_workflow = archive.workflow2 + assert sec_workflow.m_def.name == "MolecularDynamics" + sec_method = sec_workflow.method + assert sec_method.thermodynamic_ensemble == "NPT" + assert sec_method.integrator_type == "leap_frog" + assert sec_method.integration_timestep.magnitude == 5e-16 + assert sec_method.integration_timestep.units == "second" + assert sec_method.n_steps == 20 + assert sec_method.coordinate_save_frequency == 20 + assert sec_method.thermodynamics_save_frequency == 5 + assert sec_method.thermostat_parameters[0].thermostat_type == "berendsen" + assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 + assert sec_method.thermostat_parameters[0].reference_temperature.units == "kelvin" + assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 + assert sec_method.thermostat_parameters[0].coupling_constant.units == "second" + assert sec_method.barostat_parameters[0].barostat_type == "berendsen" + assert sec_method.barostat_parameters[0].coupling_type == "isotropic" + assert np.all( + sec_method.barostat_parameters[0].reference_pressure.magnitude + == [[100000.0, 0.0, 0.0], [0.0, 100000.0, 0.0], [0.0, 0.0, 100000.0]] + ) + assert sec_method.barostat_parameters[0].reference_pressure.units == "pascal" + assert np.all( + sec_method.barostat_parameters[0].coupling_constant.magnitude + == [ + [1.0e-12, 1.0e-12, 1.0e-12], + [1.0e-12, 1.0e-12, 1.0e-12], + [1.0e-12, 1.0e-12, 1.0e-12], + ] + ) + assert sec_method.barostat_parameters[0].coupling_constant.units == "second" + assert np.all( + sec_method.barostat_parameters[0].compressibility.magnitude + == [ + [4.6e-10, 0.0e00, 0.0e00], + [0.0e00, 4.6e-10, 0.0e00], + [0.0e00, 0.0e00, 4.6e-10], + ] + ) + assert sec_method.barostat_parameters[0].compressibility.units == "1 / pascal" + + sec_sccs = sec_run.calculation + assert len(sec_sccs) == 5 + assert sec_sccs[1].pressure_tensor[1][2].magnitude == approx(40267181.396484375) + assert sec_sccs[3].pressure.magnitude == approx(-63926916.50390625) + assert sec_sccs[3].temperature.magnitude == approx(291.80401611328125) + assert sec_sccs[2].volume.magnitude == approx(1.505580043792725e-26) + assert sec_sccs[2].density.magnitude == approx(1007.9478759765625) + assert sec_sccs[2].enthalpy.magnitude == approx(-1.184108268425108e31) + assert sec_sccs[2].virial_tensor[2][2].magnitude == approx(1.1367756347656254e-19) + assert len(sec_sccs[1].x_gromacs_thermodynamics_contributions) == 5 + assert sec_sccs[1].x_gromacs_thermodynamics_contributions[2].kind == "#Surf*SurfTen" + assert sec_sccs[1].x_gromacs_thermodynamics_contributions[2].value == approx( + 2453.242431640625 + ) + assert len(sec_sccs[4].energy.x_gromacs_energy_contributions) == 12 + assert sec_sccs[-2].energy.x_gromacs_energy_contributions[1].kind == "G96Angle" + assert sec_sccs[-2].energy.x_gromacs_energy_contributions[ + 1 + ].value.magnitude == approx(9.90594089232063e27) + assert sec_sccs[0].energy.total.value.magnitude == approx(-1.1863129365544755e31) + assert sec_sccs[0].energy.electrostatic.value.magnitude == approx( + -1.6677869795296e31 + ) + assert sec_sccs[0].energy.electrostatic.short_range.magnitude == approx( + -1.5069901728906464e31 + ) + assert sec_sccs[0].energy.electrostatic.long_range.magnitude == approx( + -1.6079680663895344e30 + ) + assert sec_sccs[-1].energy.van_der_waals.value.magnitude == approx( + 2.5995702480888255e30 + ) + assert sec_sccs[-1].energy.van_der_waals.short_range.magnitude == approx( + 2.675488981642447e30 + ) + assert sec_sccs[-1].energy.van_der_waals.long_range.magnitude == approx( + -4.4191382265877185e28 + ) + assert sec_sccs[-1].energy.van_der_waals.correction.magnitude == approx( + -3.172735128774431e28 + ) + assert sec_sccs[0].energy.pressure_volume_work.value.magnitude == approx( + 5.46058641332406e26 + ) + + assert sec_sccs[0].forces.total.value[5][2].magnitude == approx( + -7.932968909721231e-10 + ) + + sec_systems = sec_run.system + assert len(sec_systems) == 2 + assert np.shape(sec_systems[0].atoms.positions) == (1516, 3) + assert sec_systems[1].atoms.positions[800][1].magnitude == approx(2.4740036e-09) + assert sec_systems[0].atoms.velocities[500][0].magnitude == approx(869.4773) + assert sec_systems[1].atoms.lattice_vectors[2][2].magnitude == approx(2.469158e-09) + assert sec_systems[0].atoms.bond_list[200][0] == 289 + + sec_method = sec_run.method + assert len(sec_method) == 1 + assert len(sec_method[0].force_field.model[0].contributions) == 8 + assert sec_method[0].force_field.model[0].contributions[6].type == "bond" + assert sec_method[0].force_field.model[0].contributions[6].n_interactions == 1017 + assert sec_method[0].force_field.model[0].contributions[6].n_atoms == 2 + assert sec_method[0].force_field.model[0].contributions[6].atom_labels[10][0] == "C" + assert ( + sec_method[0].force_field.model[0].contributions[6].atom_indices[100][1] == 141 + ) + assert sec_method[0].force_field.model[0].contributions[6].parameters[ + 858 + ] == approx(0.9999996193044006) + assert sec_method[0].force_field.force_calculations.vdw_cutoff.magnitude == 1.2e-09 + assert sec_method[0].force_field.force_calculations.vdw_cutoff.units == "meter" + assert ( + sec_method[0].force_field.force_calculations.coulomb_type + == "particle_mesh_ewald" + ) + assert sec_method[0].force_field.force_calculations.coulomb_cutoff.magnitude == 0.9 + assert sec_method[0].force_field.force_calculations.coulomb_cutoff.units == "meter" + assert ( + sec_method[ + 0 + ].force_field.force_calculations.neighbor_searching.neighbor_update_frequency + == 5 + ) + assert ( + sec_method[ + 0 + ].force_field.force_calculations.neighbor_searching.neighbor_update_cutoff.magnitude + == 9.000000000000001e-10 + ) + assert ( + sec_method[ + 0 + ].force_field.force_calculations.neighbor_searching.neighbor_update_cutoff.units + == "meter" + ) + + +def test_md_edr(parser): + archive = EntryArchive() + parser.parse("tests/data/gromacs/fe_test/mdrun.out", archive, None) + + assert len(archive.run[0].calculation) == 5 + + +def test_md_atomsgroup(parser): + archive = EntryArchive() + parser.parse( + "tests/data/gromacs/polymer_melt/step4.0_minimization.log", archive, None + ) + + sec_run = archive.run[0] + sec_systems = sec_run.system + + assert len(sec_systems[0].atoms_group) == 1 + assert len(sec_systems[0].atoms_group[0].atoms_group) == 100 + + assert sec_systems[0].atoms_group[0].label == "group_S1P1" + assert sec_systems[0].atoms_group[0].type == "molecule_group" + assert sec_systems[0].atoms_group[0].index == 0 + assert sec_systems[0].atoms_group[0].composition_formula == "S1P1(100)" + assert sec_systems[0].atoms_group[0].n_atoms == 7200 + assert sec_systems[0].atoms_group[0].atom_indices[5] == 5 + assert sec_systems[0].atoms_group[0].is_molecule is False + + assert sec_systems[0].atoms_group[0].atoms_group[52].label == "S1P1" + assert sec_systems[0].atoms_group[0].atoms_group[52].type == "molecule" + assert sec_systems[0].atoms_group[0].atoms_group[52].index == 52 + assert ( + sec_systems[0].atoms_group[0].atoms_group[52].composition_formula == "ETHOX(10)" + ) + assert sec_systems[0].atoms_group[0].atoms_group[52].n_atoms == 72 + assert sec_systems[0].atoms_group[0].atoms_group[52].atom_indices[8] == 3752 + assert sec_systems[0].atoms_group[0].atoms_group[52].is_molecule is True + + assert ( + sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].label + == "group_ETHOX" + ) + assert ( + sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].type + == "monomer_group" + ) + assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].index == 0 + assert ( + sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].composition_formula + == "ETHOX(10)" + ) + assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].n_atoms == 72 + assert ( + sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atom_indices[5] + == 5477 + ) + assert ( + sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].is_molecule + is False + ) + + assert ( + sec_systems[0] + .atoms_group[0] + .atoms_group[76] + .atoms_group[0] + .atoms_group[7] + .label + == "ETHOX" + ) + assert ( + sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atoms_group[7].type + == "monomer" + ) + assert ( + sec_systems[0] + .atoms_group[0] + .atoms_group[76] + .atoms_group[0] + .atoms_group[7] + .index + == 7 + ) + assert ( + sec_systems[0] + .atoms_group[0] + .atoms_group[76] + .atoms_group[0] + .atoms_group[7] + .composition_formula + == "C(2)H(4)O(1)" + ) + assert ( + sec_systems[0] + .atoms_group[0] + .atoms_group[76] + .atoms_group[0] + .atoms_group[7] + .n_atoms + == 7 + ) + assert ( + sec_systems[0] + .atoms_group[0] + .atoms_group[76] + .atoms_group[0] + .atoms_group[7] + .atom_indices[5] + == 5527 + ) + assert ( + sec_systems[0] + .atoms_group[0] + .atoms_group[76] + .atoms_group[0] + .atoms_group[7] + .is_molecule + is False + ) + + +def test_geometry_optimization(parser): + archive = EntryArchive() + parser.parse( + "tests/data/gromacs/polymer_melt/step4.0_minimization.log", archive, None + ) + + sec_workflow = archive.workflow2 + + assert sec_workflow.method.type == "atomic" + assert sec_workflow.method.method == "steepest_descent" + assert sec_workflow.method.convergence_tolerance_force_maximum.magnitude == approx( + 6.02214076e38 + ) + assert sec_workflow.method.convergence_tolerance_force_maximum.units == "newton" + assert sec_workflow.results.final_force_maximum.magnitude == approx( + 1.303670442204273e38 + ) + assert sec_workflow.results.final_force_maximum.units == "newton" + assert sec_workflow.results.optimization_steps == 12 + assert sec_workflow.method.optimization_steps_maximum == 5000 + assert len(sec_workflow.results.energies) == 11 + assert sec_workflow.results.energies[2].magnitude == approx(2.9900472759121395e31) + assert sec_workflow.results.energies[2].units == "joule" + assert len(sec_workflow.results.steps) == 11 + assert sec_workflow.results.steps[4] == 5000 + + +def test_integrator_sd(parser): + archive = EntryArchive() + parser.parse( + "tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/md.log", archive, None + ) + + sec_run = archive.run[0] + # assert sec_run.program.version == "2018.6" + + sec_workflow = archive.workflow2 + assert sec_workflow.m_def.name == "MolecularDynamics" + sec_method = sec_workflow.method + assert sec_method.thermodynamic_ensemble == "NVT" + assert sec_method.integrator_type == "langevin_goga" + assert sec_method.thermostat_parameters[0].thermostat_type == "langevin_goga" + assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 + assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 + + +def test_integrator_mdvv(parser): + archive = EntryArchive() + parser.parse( + "tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/md.log", archive, None + ) + + sec_run = archive.run[0] + # assert sec_run.program.version == "2018.6" + + sec_workflow = archive.workflow2 + assert sec_workflow.m_def.name == "MolecularDynamics" + sec_method = sec_workflow.method + assert sec_method.thermodynamic_ensemble == "NVE" + assert sec_method.integrator_type == "velocity_verlet" + + +def test_integrator_bd(parser): + archive = EntryArchive() + parser.parse( + "tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/md.log", archive, None + ) + + sec_run = archive.run[0] + # assert sec_run.program.version == "2018.6" + + sec_workflow = archive.workflow2 + assert sec_workflow.m_def.name == "MolecularDynamics" + sec_method = sec_workflow.method + assert sec_method.thermodynamic_ensemble == "NVE" + assert sec_method.integrator_type == "brownian" + + +# TODO test for andersen thermostat? It's not clear how to run this at the moment or if it is deprecated in newer versions of Gromacs. + + +def test_integrator_md_thermostat_vrescale(parser): + archive = EntryArchive() + parser.parse( + "tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/md.log", + archive, + None, + ) + + sec_run = archive.run[0] + assert sec_run.program.version == "2018.6" + + sec_workflow = archive.workflow2 + assert sec_workflow.m_def.name == "MolecularDynamics" + sec_method = sec_workflow.method + assert sec_method.thermodynamic_ensemble == "NVT" + assert sec_method.integrator_type == "leap_frog" + assert sec_method.thermostat_parameters[0].thermostat_type == "velocity_rescaling" + assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 + assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 + + +def test_integrator_md_thermostat_nosehoover_barostat_parrinellorahman(parser): + archive = EntryArchive() + parser.parse( + "tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/md.log", + archive, + None, + ) + + sec_run = archive.run[0] + assert sec_run.program.version == "2018.6" + + sec_workflow = archive.workflow2 + assert sec_workflow.m_def.name == "MolecularDynamics" + sec_method = sec_workflow.method + assert sec_method.thermodynamic_ensemble == "NPT" + assert sec_method.integrator_type == "leap_frog" + assert sec_method.thermostat_parameters[0].thermostat_type == "nose_hoover" + assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0 + assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13 + assert sec_method.barostat_parameters[0].barostat_type == "parrinello_rahman" + assert sec_method.barostat_parameters[0].coupling_type == "isotropic" + assert np.all( + sec_method.barostat_parameters[0].reference_pressure.magnitude + == [[100000.0, 0.0, 0.0], [0.0, 100000.0, 0.0], [0.0, 0.0, 100000.0]] + ) + assert np.all( + sec_method.barostat_parameters[0].coupling_constant.magnitude + == [ + [5.0e-12, 5.0e-12, 5.0e-12], + [5.0e-12, 5.0e-12, 5.0e-12], + [5.0e-12, 5.0e-12, 5.0e-12], + ] + ) + assert np.all( + sec_method.barostat_parameters[0].compressibility.magnitude + == [ + [7.4e-10, 0.0e00, 0.0e00], + [0.0e00, 7.4e-10, 0.0e00], + [0.0e00, 0.0e00, 7.4e-10], + ] + ) def test_free_energy_calculations(parser): From 6a426bd8156d150e11b214a33005e59882ea396e Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 27 Feb 2024 16:40:17 +0100 Subject: [PATCH 20/25] review fixes --- atomisticparsers/gromacs/parser.py | 167 ++++++++++++++++------------- tests/test_gromacsparser.py | 2 +- 2 files changed, 92 insertions(+), 77 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 9011b465..d02786c8 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -62,6 +62,14 @@ MOL = 6.022140857e23 +def to_float(string): + try: + value = float(string) + except ValueError: + value = None + return value + + class GromacsLogParser(TextParser): def __init__(self): super().__init__(None) @@ -114,14 +122,14 @@ def str_to_energies(val_in): while pointer < len(rows[n]): key = rows[n][pointer : pointer + n_chars_val].strip() value = rows[n + 1][pointer : pointer + n_chars_val] - energies[key] = float(value) + energies[key] = to_float(value) pointer += n_chars_val return energies def str_to_step_info(val_in): val = val_in.strip().splitlines() keys = val[0].split() - values = [float(v) for v in val[1].split()] + values = [to_float(v) for v in val[1].split()] return {key: values[n] for n, key in enumerate(keys)} thermo_quantities = [ @@ -191,8 +199,7 @@ def str_to_input_parameters(val_in): re_array = re.compile(r"\s*([\w\-]+)\[[\d ]+\]\s*=\s*\{*(.+)") re_scalar = re.compile(r"\s*([\w\-]+)\s*[=:]\s*(.+)") parameters = dict() - val = val_in.splitlines() - val = [line.strip() for line in val] + val = [line.strip() for line in val_in.splitlines()] for val_n in val: val_scalar = re_scalar.match(val_n) if val_scalar: @@ -202,7 +209,7 @@ def str_to_input_parameters(val_in): if val_array: parameters.setdefault(val_array.group(1), []) value = [ - float(v) for v in val_array.group(2).rstrip("}").split(",") + to_float(v) for v in val_array.group(2).rstrip("}").split(",") ] parameters[val_array.group(1)].append( value[0] if len(value) == 1 else value @@ -221,6 +228,10 @@ def str_to_input_parameters(val_in): class GromacsXvgParser(TextParser): def __init__(self): super().__init__(None) + self.re_columns = re.compile(r"@\s*s\d{1,2}\s*legend\s*\".*\"") + self.re_comment = re.compile(r"^[@#]") + self.re_quotes = re.compile(r"\"(.*)\"") + self.re_label = re.compile(r'@\s*(title|xaxis|yaxis)\s*(?: label)?\s*"(.*)"') def str_to_results(val_in): results = { @@ -230,35 +241,19 @@ def str_to_results(val_in): "yaxis": "", "column_headers": [], } - re_columns = re.compile(r"@\s*s\d{1,2}\s*legend\s*\".*\"") - re_title = re.compile(r"@\s*title.*") - re_xaxis = re.compile(r"@\s*xaxis.*") - re_yaxis = re.compile(r"@\s*yaxis.*") - re_comment = re.compile(r"^[@#]") - re_quotes = re.compile(r"\"(.*)\"") - val = val_in.strip().split("\n") + + val = val_in.strip().splitlines() val = [line.strip() for line in val] for val_n in val: - val_title = re_yaxis.match(val_n) - val_xaxis = re_title.match(val_n) - val_yaxis = re_xaxis.match(val_n) - val_legend = re_columns.match(val_n) - val_comment = re_comment.match(val_n) - if val_title: - title = val_title.group() - title = re_quotes.findall(title) - results["title"] = title[0] if title else None - elif val_xaxis: - xaxis = val_xaxis.group() - xaxis = re_quotes.findall(xaxis) - results["xaxis"] = xaxis[0] if xaxis else None - elif val_yaxis: - yaxis = val_yaxis.group() - yaxis = re_quotes.findall(yaxis) - results["yaxis"] = xaxis[0] if xaxis else None + val_label = self.re_label.match(val_n) + val_legend = self.re_columns.match(val_n) + val_comment = self.re_comment.match(val_n) + if val_label: + key, label = val_label.groups() + results[key] = label elif val_legend: # TODO convert out of xmgrace notation column = val_legend.group() - column = re_quotes.findall(column) + column = self.re_quotes.findall(column) column = column[0] if column else None results["column_headers"].append(column) elif not val_comment: @@ -635,6 +630,8 @@ def __init__(self): self.traj_parser = GromacsMDAnalysisParser() self.energy_parser = GromacsEDRParser() self.mdp_parser = GromacsMdpParser() + self.mdp_ext = "mdp" + self.mdp_std_filename = "mdout" self.xvg_parser = GromacsXvgParser() self.input_parameters = {} self._gro_energy_units = ureg.kilojoule * MOL @@ -687,9 +684,7 @@ def get_mdp_file(self): 3. input mdp file matching the mainfile name (as usual) 4. any `.mdp` file within the directory (as usual) """ - ext = "mdp" - std_filename = "mdout" - files = [d for d in self._gromacs_files if d.endswith(ext)] + files = [d for d in self._gromacs_files if d.endswith(self.mdp_ext)] if len(files) == 0: return "" @@ -699,15 +694,15 @@ def get_mdp_file(self): for f in files: filename = f.rsplit(".", 1)[0] - if self._basename in filename and std_filename in filename: + if self._basename in filename and self.mdp_std_filename in filename: return os.path.join(self._maindir, f) for f in files: filename = f.rsplit(".", 1)[0] - if std_filename in filename: + if self.mdp_std_filename in filename: return os.path.join(self._maindir, f) - return self.get_gromacs_file(ext) + return self.get_gromacs_file(self.mdp_ext) def get_gromacs_file(self, ext): files = [d for d in self._gromacs_files if d.endswith(ext)] @@ -1080,11 +1075,11 @@ def parse_method(self): ) rlist = input_parameters.get("rlist", None) sec_neighbor_searching.neighbor_update_cutoff = ( - float(rlist) * ureg.nanometer if rlist else None + to_float(rlist) * ureg.nanometer if to_float(rlist) else None ) rvdw = input_parameters.get("rvdw", None) sec_force_calculations.vdw_cutoff = ( - float(rvdw) * ureg.nanometer if rvdw else None + to_float(rvdw) * ureg.nanometer if to_float(rvdw) else None ) coulombtype = input_parameters.get("coulombtype", "no").lower() coulombtype_map = { @@ -1110,7 +1105,9 @@ def parse_method(self): ) sec_force_calculations.coulomb_type = value rcoulomb = input_parameters.get("rcoulomb", None) - sec_force_calculations.coulomb_cutoff = float(rcoulomb) if rcoulomb else None + sec_force_calculations.coulomb_cutoff = ( + to_float(rcoulomb) if to_float(rcoulomb) else None + ) def get_thermostat_parameters(self, integrator: str = ""): thermostat = self.input_parameters.get("tcoupl", "no").lower() @@ -1138,12 +1135,16 @@ def get_thermostat_parameters(self, integrator: str = ""): if thermostat_parameters["thermostat_type"]: reference_temperature = self.input_parameters.get("ref-t", None) if isinstance(reference_temperature, str): - reference_temperature = float(reference_temperature.split()[0]) + reference_temperature = to_float( + reference_temperature.split()[0] + ) # ! simulated annealing protocols not supported reference_temperature *= ureg.kelvin if reference_temperature else None thermostat_parameters["reference_temperature"] = reference_temperature coupling_constant = self.input_parameters.get("tau-t", None) if isinstance(coupling_constant, str): - coupling_constant = float(coupling_constant.split()[0]) + coupling_constant = to_float( + coupling_constant.split()[0] + ) # ! simulated annealing protocols not supported coupling_constant *= ureg.picosecond if coupling_constant else None thermostat_parameters["coupling_constant"] = coupling_constant @@ -1185,7 +1186,9 @@ def get_barostat_parameters(self): ) taup = self.input_parameters.get("tau-p", None) barostat_parameters["coupling_constant"] = ( - np.ones(shape=(3, 3)) * float(taup) * ureg.picosecond if taup else None + np.ones(shape=(3, 3)) * to_float(taup) * ureg.picosecond + if to_float(taup) + else None ) refp = self.input_parameters.get("ref-p", None) barostat_parameters["reference_pressure"] = ( @@ -1230,7 +1233,7 @@ def get_free_energy_calculation_parameters(self): for key in lambda_key_map.keys() } lambdas = { - key: [float(i) for i in val.split()] for key, val in lambdas.items() + key: [to_float(i) for i in val.split()] for key, val in lambdas.items() } free_energy_parameters["lambdas"] = [ {"kind": nomad_key, "value": lambdas[gromacs_key]} @@ -1327,7 +1330,9 @@ def parse_workflow(self): 1.0, ureg.kilojoule * ureg.avogadro_number / ureg.nanometer, ureg.newton ) workflow.method.convergence_tolerance_force_maximum = ( - float(force_maximum) * force_conversion if force_maximum else None + to_float(force_maximum) * force_conversion + if to_float(force_maximum) + else None ) energies = [] @@ -1345,13 +1350,14 @@ def parse_workflow(self): final_force_maximum = self.log_parser.get("maximum_force") final_force_maximum = ( - float(re.split("=|\n", final_force_maximum)[1]) + re.split("=|\n", final_force_maximum)[1] if final_force_maximum else None ) + final_force_maximum = to_float(final_force_maximum) workflow.results.final_force_maximum = ( - float(final_force_maximum) * force_conversion - if final_force_maximum + to_float(final_force_maximum) * force_conversion + if to_float(final_force_maximum) else None ) self.archive.workflow2 = workflow @@ -1390,7 +1396,7 @@ def parse_workflow(self): method["integrator_type"] = value timestep = input_parameters.get("dt", None) method["integration_timestep"] = ( - float(timestep) * ureg.picosecond if timestep else None + to_float(timestep) * ureg.picosecond if to_float(timestep) else None ) thermostat_parameters = self.get_thermostat_parameters(integrator) @@ -1414,26 +1420,44 @@ def parse_workflow(self): free_energies = self.xvg_parser.get("results") title = free_energies.get("title", "") if free_energies is not None else "" - flag_FE = False - if r"dH/d\xl\f{}" in title and r"\xD\f{}H" in title: - flag_FE = True + flag_fe = False + if ( + r"dH/d\xl\f{}" in title and r"\xD\f{}H" in title + ): # TODO incorporate x and y axis labels into the checks + flag_fe = True results_key = "free_energy_calculations" results[results_key] = {} columns = free_energies.get("column_vals") results[results_key]["n_frames"] = len(columns) - results[results_key]["n_states"] = len( - method[params_key].get("lambdas", []) + lambdas = method[params_key].get("lambdas", None) + results[results_key]["n_states"] = ( + len(lambdas[0].get("value", [])) if lambdas is not None else None ) results[results_key]["lambda_index"] = method[params_key].get( "lambda_index", None ) - results[results_key]["times"] = columns[:, 0] * ureg.ps - columns = columns[:, 1:] * self._gro_energy_units.magnitude results[results_key]["value_unit"] = str(self._gro_energy_units.units) + xaxis = free_energies.get("xaxis", "").lower() + # The expected columns of the xvg file are: + # Total Energy + # dH/dlambda current lambda + # Delta H between each lambda and current lambda (n_lambda columns) + # PV Energy + if ( + "time" in xaxis + and columns[:, 3:-1].shape[1] == results[results_key]["n_states"] + ): + results[results_key]["times"] = columns[:, 0] * ureg.ps + columns = columns[:, 1:] * self._gro_energy_units.magnitude + else: + self.logger.warning( + "Unexpected format of xvg file. Not storing free energy calculation results." + ) + flag_fe = False self.parse_md_workflow(dict(method=method, results=results)) - if flag_FE: + if flag_fe: filename = os.path.join( os.path.dirname(self.filepath.split("/raw/")[-1]), f"{os.path.basename(self.filepath)}.archive.hdf5", @@ -1444,41 +1468,32 @@ def parse_workflow(self): if self.archive.m_context: with self.archive.m_context.raw_file(filename, "wb") as f: pass - sec_FE_parameters = ( + sec_fe_parameters = ( self.archive.workflow2.method.free_energy_calculation_parameters[0] ) - sec_FE = self.archive.workflow2.results.free_energy_calculations[0] - sec_FE.method_ref = sec_FE_parameters + sec_fe = self.archive.workflow2.results.free_energy_calculations[0] + sec_fe.method_ref = sec_fe_parameters if self.archive.m_context: with self.archive.m_context.raw_file(filename, "r+b") as f: - # The expected columns of the xvg file are: - # Total Energy - # dH/dlambda current lambda - # Delta H between each lambda and current lambda (n_lambda columns) - # PV Energy - if columns[:, 2:-1].shape[1] != sec_FE.n_states: - self.logger.warning( - "Unexpected format of xvg file. Not storing free energy calculation results." - ) - sec_FE.value_total_energy_magnitude = to_hdf5( + sec_fe.value_total_energy_magnitude = to_hdf5( columns[:, 0], f, - f"{sec_FE.m_path()}/value_total_energy_magnitude", + f"{sec_fe.m_path()}/value_total_energy_magnitude", ) - sec_FE.value_total_energy_derivative_magnitude = to_hdf5( + sec_fe.value_total_energy_derivative_magnitude = to_hdf5( columns[:, 1], f, - f"{sec_FE.m_path()}/value_total_energy_derivative_magnitude", + f"{sec_fe.m_path()}/value_total_energy_derivative_magnitude", ) - sec_FE.value_total_energy_differences_magnitude = to_hdf5( + sec_fe.value_total_energy_differences_magnitude = to_hdf5( columns[:, 2:-1], f, - f"{sec_FE.m_path()}/value_total_energy_differences_magnitude", + f"{sec_fe.m_path()}/value_total_energy_differences_magnitude", ) - sec_FE.value_PV_energy_magnitude = to_hdf5( + sec_fe.value_PV_energy_magnitude = to_hdf5( columns[:, -1], f, - f"{sec_FE.m_path()}/value_PV_energy_magnitude", + f"{sec_fe.m_path()}/value_PV_energy_magnitude", ) def parse_input(self): diff --git a/tests/test_gromacsparser.py b/tests/test_gromacsparser.py index 1ab5d602..8c22df16 100644 --- a/tests/test_gromacsparser.py +++ b/tests/test_gromacsparser.py @@ -498,7 +498,7 @@ def get_dataset(filename_with_path): assert sec_method.final_state_bonded == "on" assert sec_results.n_frames == 5001 - assert sec_results.n_states == 7 + assert sec_results.n_states == 11 assert sec_results.lambda_index == 7 assert len(sec_results.times) == 5001 assert sec_results.times.to("ps")[10].magnitude == approx(2.0) From 398ab54a83ae5bc97f33f7ca544a65eb0230644a Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 27 Feb 2024 16:53:49 +0100 Subject: [PATCH 21/25] fixed to_floats --- atomisticparsers/gromacs/parser.py | 37 +++++++++++------------------- 1 file changed, 13 insertions(+), 24 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index d02786c8..94fff8b1 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1073,14 +1073,12 @@ def parse_method(self): sec_neighbor_searching.neighbor_update_frequency = ( int(nstlist) if nstlist else None ) - rlist = input_parameters.get("rlist", None) + rlist = to_float(input_parameters.get("rlist", None)) sec_neighbor_searching.neighbor_update_cutoff = ( - to_float(rlist) * ureg.nanometer if to_float(rlist) else None - ) - rvdw = input_parameters.get("rvdw", None) - sec_force_calculations.vdw_cutoff = ( - to_float(rvdw) * ureg.nanometer if to_float(rvdw) else None + rlist * ureg.nanometer if rlist else None ) + rvdw = to_float(input_parameters.get("rvdw", None)) + sec_force_calculations.vdw_cutoff = rvdw * ureg.nanometer if rvdw else None coulombtype = input_parameters.get("coulombtype", "no").lower() coulombtype_map = { "cut-off": "cutoff", @@ -1105,9 +1103,7 @@ def parse_method(self): ) sec_force_calculations.coulomb_type = value rcoulomb = input_parameters.get("rcoulomb", None) - sec_force_calculations.coulomb_cutoff = ( - to_float(rcoulomb) if to_float(rcoulomb) else None - ) + sec_force_calculations.coulomb_cutoff = to_float(rcoulomb) def get_thermostat_parameters(self, integrator: str = ""): thermostat = self.input_parameters.get("tcoupl", "no").lower() @@ -1184,11 +1180,9 @@ def get_barostat_parameters(self): barostat_parameters["coupling_type"] = ( value[0] if isinstance(value, list) else value ) - taup = self.input_parameters.get("tau-p", None) + taup = to_float(self.input_parameters.get("tau-p", None)) barostat_parameters["coupling_constant"] = ( - np.ones(shape=(3, 3)) * to_float(taup) * ureg.picosecond - if to_float(taup) - else None + np.ones(shape=(3, 3)) * taup * ureg.picosecond if taup else None ) refp = self.input_parameters.get("ref-p", None) barostat_parameters["reference_pressure"] = ( @@ -1325,14 +1319,12 @@ def parse_workflow(self): nstenergy = input_parameters.get("nstenergy", None) workflow.method.save_frequency = int(nstenergy) if nstenergy else None - force_maximum = input_parameters.get("emtol", None) + force_maximum = to_float(input_parameters.get("emtol", None)) force_conversion = ureg.convert( 1.0, ureg.kilojoule * ureg.avogadro_number / ureg.nanometer, ureg.newton ) workflow.method.convergence_tolerance_force_maximum = ( - to_float(force_maximum) * force_conversion - if to_float(force_maximum) - else None + force_maximum * force_conversion if force_maximum else None ) energies = [] @@ -1349,16 +1341,13 @@ def parse_workflow(self): workflow.results.optimization_steps = len(energies) + 1 final_force_maximum = self.log_parser.get("maximum_force") - final_force_maximum = ( + final_force_maximum = to_float( re.split("=|\n", final_force_maximum)[1] if final_force_maximum else None ) - final_force_maximum = to_float(final_force_maximum) workflow.results.final_force_maximum = ( - to_float(final_force_maximum) * force_conversion - if to_float(final_force_maximum) - else None + final_force_maximum * force_conversion if final_force_maximum else None ) self.archive.workflow2 = workflow else: @@ -1394,9 +1383,9 @@ def parse_workflow(self): else None ) method["integrator_type"] = value - timestep = input_parameters.get("dt", None) + timestep = to_float(input_parameters.get("dt", None)) method["integration_timestep"] = ( - to_float(timestep) * ureg.picosecond if to_float(timestep) else None + timestep * ureg.picosecond if timestep else None ) thermostat_parameters = self.get_thermostat_parameters(integrator) From f236846db0b144d75c89b25f940134f3b4f797c4 Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 27 Feb 2024 16:58:14 +0100 Subject: [PATCH 22/25] added method check to tests --- tests/test_gromacsparser.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/tests/test_gromacsparser.py b/tests/test_gromacsparser.py index 8c22df16..e6c08bb1 100644 --- a/tests/test_gromacsparser.py +++ b/tests/test_gromacsparser.py @@ -22,7 +22,7 @@ from nomad.datamodel import EntryArchive from atomisticparsers.gromacs import GromacsParser -# from simulationworkflowschema.MolecularDynamics import FreeEnergyCalculationParameters +from simulationworkflowschema.molecular_dynamics import FreeEnergyCalculationParameters def approx(value, abs=0, rel=1e-6): @@ -503,4 +503,5 @@ def get_dataset(filename_with_path): assert len(sec_results.times) == 5001 assert sec_results.times.to("ps")[10].magnitude == approx(2.0) assert sec_results.value_unit == "kilojoule" - # assert isinstance(sec_results.method_ref, FreeEnergyCalculationParameters()) + assert isinstance(sec_results.method_ref, FreeEnergyCalculationParameters) + # TODO add testing of hdf5 references in sec_results ('value_total_energy_magnitude', 'value_total_energy_derivative_magnitude', 'value_total_energy_differences_magnitude', 'value_PV_energy_magnitude') to NOMAD testing From 80867bb9fea52d6720bae1bde9120dda7e3139f1 Mon Sep 17 00:00:00 2001 From: jrudz Date: Wed, 28 Feb 2024 09:02:40 +0100 Subject: [PATCH 23/25] switched to booleans --- atomisticparsers/gromacs/parser.py | 10 +++++----- tests/test_gromacsparser.py | 12 ++++++------ 2 files changed, 11 insertions(+), 11 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 94fff8b1..baa78ba5 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1256,12 +1256,12 @@ def get_free_energy_calculation_parameters(self): ) free_energy_parameters["atom_indices"] = indices - couple_vdw_map = {"vdw-q": "on", "vdw": "on", "q": "off", "none": "off"} + couple_vdw_map = {"vdw-q": True, "vdw": True, "q": False, "none": False} couple_coloumb_map = { - "vdw-q": "on", - "vdw": "off", - "q": "on", - "none": "off", + "vdw-q": True, + "vdw": False, + "q": True, + "none": False, } couple_initial = self.input_parameters.get("couple-lambda0", "none").lower() couple_final = self.input_parameters.get("couple-lambda1", "vdw-q").lower() diff --git a/tests/test_gromacsparser.py b/tests/test_gromacsparser.py index e6c08bb1..da408044 100644 --- a/tests/test_gromacsparser.py +++ b/tests/test_gromacsparser.py @@ -490,12 +490,12 @@ def get_dataset(filename_with_path): assert sec_method.lambda_index == 7 assert sec_method.atom_indices.shape == (1,) assert sec_method.atom_indices[0] == 0 - assert sec_method.initial_state_vdw == "on" - assert sec_method.final_state_vdw == "off" - assert sec_method.initial_state_coloumb == "off" - assert sec_method.final_state_coloumb == "off" - assert sec_method.initial_state_bonded == "on" - assert sec_method.final_state_bonded == "on" + assert sec_method.initial_state_vdw == True + assert sec_method.final_state_vdw == False + assert sec_method.initial_state_coloumb == False + assert sec_method.final_state_coloumb == False + assert sec_method.initial_state_bonded == True + assert sec_method.final_state_bonded == True assert sec_results.n_frames == 5001 assert sec_results.n_states == 11 From 7cc3a558741d98fe97bc95d33b97c5e8c8e1c4dd Mon Sep 17 00:00:00 2001 From: jrudz Date: Wed, 28 Feb 2024 09:05:45 +0100 Subject: [PATCH 24/25] fixed tests --- tests/test_gromacsparser.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/tests/test_gromacsparser.py b/tests/test_gromacsparser.py index da408044..a35ac295 100644 --- a/tests/test_gromacsparser.py +++ b/tests/test_gromacsparser.py @@ -490,12 +490,12 @@ def get_dataset(filename_with_path): assert sec_method.lambda_index == 7 assert sec_method.atom_indices.shape == (1,) assert sec_method.atom_indices[0] == 0 - assert sec_method.initial_state_vdw == True - assert sec_method.final_state_vdw == False - assert sec_method.initial_state_coloumb == False - assert sec_method.final_state_coloumb == False - assert sec_method.initial_state_bonded == True - assert sec_method.final_state_bonded == True + assert sec_method.initial_state_vdw is True + assert sec_method.final_state_vdw is False + assert sec_method.initial_state_coloumb is False + assert sec_method.final_state_coloumb is False + assert sec_method.initial_state_bonded is True + assert sec_method.final_state_bonded is True assert sec_results.n_frames == 5001 assert sec_results.n_states == 11 From eaad4bbaf8dee57d7f4edf5f55de04ba7c06d75f Mon Sep 17 00:00:00 2001 From: jrudz Date: Thu, 29 Feb 2024 14:02:57 +0100 Subject: [PATCH 25/25] kind to type --- atomisticparsers/gromacs/parser.py | 2 +- tests/test_gromacsparser.py | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index baa78ba5..7fe74043 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1230,7 +1230,7 @@ def get_free_energy_calculation_parameters(self): key: [to_float(i) for i in val.split()] for key, val in lambdas.items() } free_energy_parameters["lambdas"] = [ - {"kind": nomad_key, "value": lambdas[gromacs_key]} + {"type": nomad_key, "value": lambdas[gromacs_key]} for gromacs_key, nomad_key in lambda_key_map.items() if lambdas[gromacs_key] ] diff --git a/tests/test_gromacsparser.py b/tests/test_gromacsparser.py index a35ac295..a2927d85 100644 --- a/tests/test_gromacsparser.py +++ b/tests/test_gromacsparser.py @@ -483,9 +483,9 @@ def get_dataset(filename_with_path): assert sec_method.type == "alchemical" sec_lambdas = sec_method.lambdas assert len(sec_lambdas) == 7 - assert sec_lambdas[2].kind == "vdw" + assert sec_lambdas[2].type == "vdw" assert sec_lambdas[2].value[2] == 0.2 - assert sec_lambdas[-1].kind == "temperature" + assert sec_lambdas[-1].type == "temperature" assert sec_lambdas[-1].value[2] == 0.0 assert sec_method.lambda_index == 7 assert sec_method.atom_indices.shape == (1,)