cdhit-common.h

// =============================================================================
// CD-HI/CD-HIT
//
// Cluster Database at High Identity Threshold
//
// CD-HIT clusters protein sequence database at high sequence identity threshold.
// This program can remove the high sequence redundance efficiently.
//
// program written by
//                    Weizhong Li
//                    UCSD, San Diego Supercomputer Center
//                    La Jolla, CA, 92093
//                    Email liwz@sdsc.edu
//
//                 at
//                    Adam Godzik's lab
//                    The Burnham Institute
//                    La Jolla, CA, 92037
//                    Email adam@burnham-inst.org
//
// modified by:
//                    Limin Fu
//                    Center for Research in Biological Systems (CRBS), UCSD
//                    La Jolla, CA, 92093
//                    Email: l2fu@ucsd.edu, fu@daovm.net
// =============================================================================

#include<iostream>
#include<fstream>
#include<iomanip>
#include<cstdlib>
#include<stdio.h>
#include<string.h>
#include<ctype.h>
#include<stdint.h>
#include<time.h>

#include<valarray>
#include<vector>
#include<map>

#define CDHIT_VERSION  "4.6"

#ifndef MAX_SEQ
#define MAX_SEQ 655360
#endif

#define MAX_AA 23
#define MAX_NA 6
#define MAX_UAA 21
#define MAX_DIAG (MAX_SEQ<<1)              // MAX_DIAG be twice of MAX_SEQ
#define MAX_GAP MAX_SEQ                    // MAX_GAP <= MAX_SEQ
#define MAX_DES 300000
#define MAX_LINE_SIZE 300000
#define MAX_FILE_NAME 1280
#define MAX_SEG 50
#define MAX_BIN_SWAP 2E9
#define MAX_TABLE_SIZE 50000000
#define CLOCK_TICKS 100
#define FAILED_FUNC 1
#define OK_FUNC 0

#define IS_REP 1
#define IS_REDUNDANT 2
#define IS_PROCESSED 16
#define IS_MINUS_STRAND 32

#define max(a,b) (((a)>(b))?(a):(b))
#define min(a,b) (((a)<(b))?(a):(b))

typedef unsigned int UINT4;
typedef unsigned short UINT2;

#define LONG_SEQ

//if the longset sequence is longer than 65535, I use INT4
#ifdef LONG_SEQ
#define INTs UINT4
#else
#define INTs UINT2
#endif

using namespace std;

// the parent containter must guarantee continuous memory allocation.
// std::valarray could be used instead of std::vector.
template<class TYPE>
class Vector : public vector<TYPE>
{
	public:
		Vector() : vector<TYPE>(){}
		Vector( size_t size ) : vector<TYPE>( size ){}
		Vector( size_t size, const TYPE & deft ) : vector<TYPE>( size, deft ){}

		void Append( const TYPE & item ){
			size_t n = this->size();
			if( n + 1 >= this->capacity() ) this->reserve( n + n/5 + 1 );
			this->push_back( item );
		}
		int size()const{ return (int)vector<TYPE>::size(); }
};

// for primitive types only
template<class TYPE>
class NVector
{
	public:
		TYPE   *items;
		int     size;
		int     capacity;

		NVector(){ size = capacity = 0; items = NULL; }
		NVector( int n, const TYPE & v=TYPE() ){ 
			size = capacity = 0; items = NULL; 
			Resize( n, v );
		}
		NVector( const NVector & other ){
			size = capacity = 0; items = NULL; 
			if( other.items ){
				Resize( other.size );
				memcpy( items, other.items, other.size * sizeof(TYPE) );
			}
		}

		~NVector(){ if( items ) free( items ); }

		int  Size()const{ return size; }
		void Clear(){
			if( items ) free( items );
			size = capacity = 0; items = NULL; 
		}

		void Resize( int n, const TYPE & value=TYPE() ){
			if( n == size && capacity > 0 ) return;
			int i;
			// When resize() is called, probably this is the intended size,
			// and will not be changed frequently.
			if( n != capacity ){
				capacity = n;
				items = (TYPE*)realloc( items, capacity*sizeof(TYPE) );
			}
			for(i=size; i<n; i++ ) items[i] = value;
			size = n;
		}
		void Append( const TYPE & item ){
			if( size + 1 >= capacity ){
				capacity = size + size/5 + 1;
				items = (TYPE*)realloc( items, capacity*sizeof(TYPE) );
			}
			items[size] = item;
			size ++;
		}

		TYPE& operator[]( const int i ){
			//if( i <0 or i >= size ) printf( "out of range\n" );
			return items[i];
		}
		TYPE& operator[]( const int i )const{
			//if( i <0 or i >= size ) printf( "out of range\n" );
			return items[i];
		}
};
typedef NVector<int>      VectorInt;
typedef Vector<VectorInt> MatrixInt;

typedef NVector<int64_t>   VectorInt64;
typedef Vector<VectorInt64> MatrixInt64;

////////// Class definition //////////
class ScoreMatrix { //Matrix
	private:

	public:
		int matrix[MAX_AA][MAX_AA];
		int gap, ext_gap;

		ScoreMatrix();
		void init();
		void set_gap(int gap1, int ext_gap1);
		void set_matrix(int *mat1);
		void set_to_na();
		void set_match( int score );
		void set_mismatch( int score );
}; // END class ScoreMatrix


typedef NVector<INTs>      VectorIntX;
typedef Vector<VectorIntX> MatrixIntX;


extern int NAA1 ;
extern int NAA2 ;
extern int NAA3 ;
extern int NAA4 ;
extern int NAA5 ;
extern int NAA6 ;
extern int NAA7 ;
extern int NAA8 ;
extern int NAA9 ;
extern int NAA10;
extern int NAA11;
extern int NAA12;
extern int NAAN_array[13];

void InitNAA( int max );


extern int naa_stat_start_percent;
extern int naa_stat[5][61][4];

struct IndexCount
{
	int index;
	int count;

	IndexCount( int i=0, int c=0 ){ index = i, count = c; }
};

struct Sequence;

class WordTable
{
	private:
	public:
		Vector<NVector<IndexCount> > indexCounts; // hold index and word counts of seqs
		Vector<Sequence*>            sequences;
		int     NAA;                // length of word
		int     NAAN;               // rows of table
		char    is_aa;              // aa is for prot
		size_t  size;
		int     frag_count;

	public:
		WordTable( int naa=0, int naan=0 );
		void Init(int, int);
		void Clear();
		void SetDNA();
		int  AddWordCounts( NVector<IndexCount> & counts, Sequence *seq, bool skipN=false);
		int  AddWordCountsFrag( NVector<IndexCount> & counts, int frag, int frag_size, int repfrag );

		int  AddWordCounts(int aan_no, Vector<int> & word_encodes, 
				Vector<INTs> & word_encodes_no, int idx, bool skipN=false);
		int AddWordCountsFrag( int aan_no, Vector<int> & word_encodes, 
				Vector<INTs> & word_encodes_no, int frag, int frag_size );
		int CountWords(int aan_no, Vector<int> & aan_list, Vector<INTs> & aan_list_no, 
				NVector<IndexCount> & lookCounts, NVector<uint32_t> & indexMapping,
				bool est=false, int min=0);
		void PrintAll();
}; // END class INDEX_TBL
struct Options
{
	int     NAA;
	int     NAAN;
	int     NAA_top_limit;

	size_t  max_memory; // -M: 400,000,000 in bytes
	int     min_length; // -l: 10 bases
	bool    cluster_best;  // -g: 0, the first; 1, the best
	bool    global_identity; // -G:
	bool    store_disk; // -B:
	int     band_width; // -b: 20
	double  cluster_thd; // -c
	double  distance_thd; // -D
	double  diff_cutoff; // -s: 0.0
	double  diff_cutoff2; // -s2: 1.0
	int     diff_cutoff_aa; // -S: 999999
	int     diff_cutoff_aa2; // -S2: 0
	int     tolerance; // -t: 2
	double  long_coverage; // -aL:
	int     long_control; // -AL:
	double  short_coverage; // -aS:
	int     short_control; // -AS:
	int     min_control; // -A:
	double  long_unmatch_per; // -uL
	double  short_unmatch_per; // -uS
	int     unmatch_len; // -U
	int     max_indel; // -D
	int     print;
	int     des_len;
	int     frag_size;
	int     option_r;
	int     threads;

	size_t  max_entries;
	size_t  max_sequences;
	size_t  mem_limit;

	bool    has2D;
	bool    isEST;
	bool    is454;
	bool    useIdentity;
	bool    useDistance;
	bool    backupFile;

	string  input;
	string  input2;
	string  output;

	Options(){
		backupFile = false;
		useIdentity = false;
		useDistance = false;
		has2D = false;
		isEST = false;
		is454 = false;
		NAA = 5;
		NAA_top_limit = 5;
		cluster_thd = 0.9;
		distance_thd = 0.0;
		max_memory = 800000000;
		min_length = 10;
		cluster_best = false;
		global_identity = true;
		store_disk = false;
		band_width = 20;
		diff_cutoff = 0.0;
		diff_cutoff2 = 1.0;
		diff_cutoff_aa = 99999999;
		diff_cutoff_aa2 = 0;
		tolerance = 2;
		long_coverage = 0.0;
		long_control = 99999999;
		short_coverage = 0.0;
		short_control = 99999999;
		long_unmatch_per = 1.0;
		short_unmatch_per = 1.0;
		unmatch_len = 99999999;
		min_control = 0;
		max_indel = 1;
		print = 0;
		option_r  = 1;
		frag_size = 0;
		des_len = 20;
		threads = 1;
		max_entries = 0;
		max_sequences = 1<<20;
		mem_limit = 100000000;
	};

	bool SetOptionCommon( const char *flag, const char *value );
	bool SetOption( const char *flag, const char *value );
	bool SetOption2D( const char *flag, const char *value );
	bool SetOptionEST( const char *flag, const char *value );
	bool SetOptions( int argc, char *argv[], bool twodata=false, bool est=false );

	void Validate();
	void ComputeTableLimits( int min_len, int max_len, int typical_len, size_t mem_need );

	void Print();
};

void bomb_error(const char *message);

struct Sequence
{
	// real sequence, if it is not stored swap file:
	char *data;
	// length of the sequence:
	int   size;
	int   bufsize;

	//uint32_t stats;

	// if swap != NULL, the sequence is stored in file.
	// swap is opened as temporary file, which will be deleted automatically
	// after the program is finished:
	FILE *swap;
	// stream offset of the sequence:
	int   offset;

	// stream offset of the description string in the database:
	size_t   des_begin;
	// length of the description:
	int   des_length;
	// length of the description in quality score part:
	int   des_length2;
	// length of data in fasta file, including line wrapping:
	int   dat_length;

	char *identifier;

	// index of the sequence in the original database:
	int   index;
	short state;
	int   cluster_id;
	float identity;
	float distance;
	int   coverage[4];

	Sequence();
	Sequence( const Sequence & other );
	~Sequence();

	void Clear();

	void operator=( const char *s );
	void operator+=( const char *s );

	void Resize( int n );
	void Reserve( int n );

	void Swap( Sequence & other );
	int Format();

	void ConvertBases();

	void SwapIn();
	void SwapOut();
	void PrintInfo( int id, FILE *fout, const Options & options, char *buf );
};

struct WorkingParam
{
	double aa1_cutoff;
	double aas_cutoff; /* or aa2 */
	double aan_cutoff;
	int    len_upper_bound;
	int    len_lower_bound;

	WorkingParam( double a1=0, double a2=0, double an=0 ){
		Set( a1, a2, an );
	}
	void Set( double a1=0, double a2=0, double an=0 ){
		aa1_cutoff = a1;
		aas_cutoff = a2;
		aan_cutoff = an;
		len_upper_bound = 0;
		len_lower_bound = 0;
	}

	int len_eff;
	int aln_cover_flag;
	int min_aln_lenS;
	int min_aln_lenL;
	int required_aa1;
	int required_aas; /* or aa2 */
	int required_aan;

	void ControlShortCoverage( int len, const Options & option );
	void ControlLongCoverage( int len, const Options & option );
	void ComputeRequiredBases( int NAA, int ss, const Options & option );
};

//#define MAX_TABLE_SEQ (1<<22)
#define MAX_TABLE_SEQ 4000000

enum { DP_BACK_NONE=0, DP_BACK_LEFT_TOP=1, DP_BACK_LEFT=2, DP_BACK_TOP=3 };

struct WorkingBuffer
{
	Vector<int>  taap;
	Vector<int>  word_encodes;
	Vector<int>  word_encodes_backup;
	Vector<INTs> word_encodes_no;
	Vector<INTs> aap_list;
	Vector<INTs> aap_begin;
	//Vector<IndexCount>  indexCounts;
	NVector<IndexCount>  lookCounts;
	NVector<uint32_t>    indexMapping;
	MatrixInt64  score_mat;
	MatrixInt    back_mat;
	Vector<int>  diag_score;
	Vector<int>  diag_score2;
	Vector<int> aan_list_comp;
	Vector<char> seqi_comp;
	int total_bytes;

	WorkingBuffer( size_t frag=0, size_t maxlen=0, const Options & options=Options() ){
		Set( frag, maxlen, options );
		seqi_comp.resize( MAX_SEQ );
	}
	void Set( size_t frag, size_t maxlen, const Options & options ){
		bool est = options.isEST;
		size_t m = MAX_UAA*MAX_UAA;
		size_t max_len = maxlen;
		size_t band = max_len*max_len;
		if( est ) m = m * m;
		if( band > options.band_width ) band = options.band_width;
		taap.resize( m );
		aap_list.resize( max_len );
		aap_begin.resize( m );
		//indexCounts.resize( max_len );
		word_encodes.resize( max_len );
		word_encodes_no.resize( max_len );
		word_encodes_backup.resize( max_len );
		/* each table can not contain more than MAX_TABLE_SEQ representatives or fragments! */
		if( frag > MAX_TABLE_SEQ ) frag = MAX_TABLE_SEQ;
		lookCounts.Resize( frag + 2 );
		indexMapping.Resize( frag + 2 );
		diag_score.resize( MAX_DIAG );
		diag_score2.resize( MAX_DIAG );
		aan_list_comp.resize( max_len );
		total_bytes = max_len;
		total_bytes += taap.size()*sizeof(int);
		total_bytes += word_encodes.size()*sizeof(int);
		total_bytes += word_encodes_backup.size()*sizeof(int);
		total_bytes += diag_score.size()*sizeof(int);
		total_bytes += diag_score2.size()*sizeof(int);
		total_bytes += aan_list_comp.size()*sizeof(int);
		total_bytes += word_encodes_no.size()*sizeof(INTs);
		total_bytes += aap_list.size()*sizeof(INTs);
		total_bytes += aap_begin.size()*sizeof(INTs);
		total_bytes += indexMapping.Size()*sizeof(uint32_t);
		//total_bytes += indexCounts.size()*sizeof(IndexCount);
		total_bytes += lookCounts.Size()*sizeof(IndexCount);
		total_bytes += max_len*(band*sizeof(int)+sizeof(VectorInt));
		total_bytes += max_len*(band*sizeof(int)+sizeof(VectorInt64));
	}

	int EncodeWords( Sequence *seq, int NA, bool est = false );
	void ComputeAAP( const char *seqi, int size );
	void ComputeAAP2( const char *seqi, int size );
};
extern Vector<int>  Comp_AAN_idx;
extern ScoreMatrix  mat;


class SequenceDB
{
	public:

		int NAAN;
		Vector<Sequence*>  sequences;
		Vector<int>        rep_seqs;

		long long total_letter;
		long long total_desc;
		size_t max_len;
		size_t min_len;
		size_t len_n50;

		void Clear(){
			for(int i=0; i<sequences.size(); i++) delete sequences[i];
			sequences.clear(); rep_seqs.clear();
		}

		SequenceDB(){
			total_letter = 0;
			total_desc = 0;
			min_len = 0;
			max_len = 0;
			len_n50 = 0;
		}
		~SequenceDB(){ Clear(); }

		void Read( const char *file, const Options & options );
		void WriteClusters( const char *db, const char *newdb, const Options & options );
		void WriteExtra1D( const Options & options );
		void WriteExtra2D( SequenceDB & other, const Options & options );
		void DivideSave( const char *db, const char *newdb, int n, const Options & options );

		void SwapIn( int seg, bool reponly=false );
		void SwapOut( int seg );

		//void Sort( int first, int last );
		void SortDivide( Options & options, bool sort=true );
		void MakeWordTable( const Options & optioins );

		size_t MinimalMemory( int frag_no, int bsize, int T, const Options & options, size_t extra=0 );

		void ClusterOne( Sequence *seq, int id, WordTable & table,
				WorkingParam & param, WorkingBuffer & buf, const Options & options );

		//void SelfComparing( int start, int end, WordTable & table, 
		//    WorkingParam & param, WorkingBuffer & buf, const Options & options );

		void ComputeDistance( const Options & options );
		void DoClustering( const Options & options );
		void DoClustering( int T, const Options & options );
		void ClusterTo( SequenceDB & other, const Options & optioins );
		int  CheckOne( Sequence *seq, WordTable & tab, WorkingParam & par, WorkingBuffer & buf, const Options & opt );
		int  CheckOneEST( Sequence *seq, WordTable & tab, WorkingParam & par, WorkingBuffer & buf, const Options & opt );
		int  CheckOneAA( Sequence *seq, WordTable & tab, WorkingParam & par, WorkingBuffer & buf, const Options & opt );
};


int print_usage (char *arg);
void bomb_error(const char *message);
void bomb_error(const char *message, const char *message2);
void bomb_warning(const char *message);
void bomb_warning(const char *message, const char *message2);
void format_seq(char *seq);
int diag_test_aapn(int NAA1, char iseq2[], int len1, int len2, 
		WorkingBuffer & buffer, int &best_sum,
		int band_width, int &band_left, int &band_center, int &band_right, int required_aa1);
int diag_test_aapn_est(int NAA1, char iseq2[], int len1, int len2, 
		WorkingBuffer & buffer, int &best_sum,
		int band_width, int &band_left, int &band_center, int &band_right, int required_aa1);
int local_band_align( char query[], char ref[], int qlen, int rlen, ScoreMatrix &mat, 
		int &best_score, int &iden_no, int &alnln, float &dist, int *alninfo,
		int band_left, int band_center, int band_right, WorkingBuffer & buffer);

int print_usage_2d (char *arg);
int print_usage_est (char *arg);
int print_usage_div (char *arg);
int print_usage_est_2d (char *arg);

int upper_bound_length_rep(int len, const Options & options );
void cal_aax_cutoff (double &aa1_cutoff, double &aa2_cutoff, double &aan_cutoff,
		double NR_clstr, int tolerance, int naa_stat_start_percent,
		int naa_stat[5][61][4], int NAA);
void update_aax_cutoff(double &aa1_cutoff, double &aa2_cutoff, double &aan_cutoff,
		int tolerance, int naa_stat_start_percent,
		int naa_stat[5][61][4], int NAA, int iden);

int calc_ann_list(int len, char *seqi, int NAA, int& aan_no, Vector<int> & aan_list, Vector<INTs> & aan_list_no, bool est=false);

float current_time();