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/*
$Id: clmode.cc,v 1.24 2014/06/12 05:04:57 mp Exp $
AutoDock
Copyright (C) 2009 The Scripps Research Institute. All rights reserved.
AutoDock is a Trade Mark of The Scripps Research Institute.
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License
as published by the Free Software Foundation; either version 2
of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include <time.h>
#include <sys/types.h>
#include "timesyshms.h"
#include "clmode.h"
extern char *programname;
void clmode( const int num_atm_maps,
ConstReal clus_rms_tol,
const char *const hostnm,
const Clock& jobStart,
const struct tms& tms_jobStart,
const Boole write_all_clusmem,
const char *const clusFN,
const Real crdpdb[MAX_ATOMS][SPACE],
const Real sml_center[SPACE],
const Boole B_symmetry_flag,
const Boole B_unique_pair_flag,
const char *const rms_ref_crds,
const Boole B_rms_heavy_atoms_only,
const int h_index,
const int outlev,
FILE *logFile)
{
FILE *clusFile;
register int xyz = 0;
int anum = 0;
char atomstuff[MAX_ATOMS][MAX_CHARS];
Real econf[MAX_RUNS];
Real eSave[2];
Boole haveAtoms = FALSE;
Boole haveTypes = FALSE;
int ii = 0;
int lastanum = -1;
char line[LINE_LEN];
int atomCounter = 0;
int natom = 0;
int natom_1 = -1;
int nconf = 0;
int confCounter = 0;
int ntype[MAX_ATOMS];
char pdbaname[MAX_ATOMS][5];
Real q = 0.;
char rec5[5];
int nsaved = 0;
char anumStr[5];
int type[MAX_ATOMS];
// the next three arrays are "static" solely to prevent stack size
// failures on some computers when MAX_RUNS is large (e.g. 2000)
static Real crdSave[MAX_RUNS][MAX_ATOMS][SPACE];
static Real clu_rms[MAX_RUNS][MAX_RUNS];
static int cluster[MAX_RUNS][MAX_RUNS];
register int i = 0;
register int j = 0;
int irunmax = -1;
int isort[MAX_RUNS];
int ncluster = 0;
int num_in_clu[MAX_RUNS];
Real ref_crds[MAX_ATOMS][SPACE];
int ref_natoms = -1;
Real ref_rms[MAX_RUNS];
Boole haveEnergy = FALSE;
ParameterEntry thisparm;
for (j = 0; j < MAX_RUNS; j++) {
num_in_clu[j] = 0;
isort[j] = j;
econf[j] = 0.;
}
/*
* Open file containing coordinates to be clustered...
*/
if ( openFile( clusFN , "r", &clusFile, jobStart, tms_jobStart, TRUE, logFile) ) {
pr( logFile, "Conformations to be clustered are in this file: \"%s\"\n\n", clusFN );
}
/*
* Read in the conformations
* All we need are the xyz's of each conformation,
* and their Energies, plus the Run number/parent dlg file.
*/
while ( fgets( line, LINE_LEN, clusFile) != NULL ) {
pr( logFile, "INPUT-PDBQT: %s", line);
for (ii = 0; ii < 4; ii++) { rec5[ii] = tolower( (int)line[ii] ); };
if (( strindex( line, "USER Total Interaction Energy of Complex") >= 0 )
|| ( strindex( line, "REMARK Total Interaction Energy of Complex") >= 0 )
|| ( strindex( line, "USER Estimated Free Energy of Binding") >= 0 ) // Added for 4.2.x compatibility SF
){
/*
* Read in the energy of this conformation;
* This is preferred over "Final Docked Energy" because this is never
* printed out rounded up as +4.25e+03, but always as +4246.45, e.g.:
*/
if ( haveAtoms ) {
econf[confCounter] = 0.;
sscanf( line, "%*s %*s %*s %*s %*s %*s %*s " FDFMT, &econf[confCounter]);
haveEnergy = TRUE;
} else {
/* ! haveAtoms
* We have not seen any atoms yet, so save this energy.
*/
eSave[nsaved]=0.;
sscanf( line, "%*s %*s %*s %*s %*s %*s %*s " FDFMT, &eSave[nsaved] );
++nsaved;
}
} else if ( (( strindex( line, "USER Final Docked Energy") >= 0 )
|| ( strindex( line, "REMARK Final Docked Energy") >= 0 )) && ( ! haveEnergy ) ) {
/*
* Read in the energy of this conformation if we don't already
* have an energy:
*/
if ( haveAtoms ) {
econf[confCounter] = 0.;
sscanf( line, "%*s %*s %*s %*s %*s " FDFMT, &econf[confCounter]);
haveEnergy = TRUE;
} else {
/* ! haveAtoms
* We have not seen any atoms yet, so save this energy.
*/
eSave[nsaved]=0.;
sscanf( line, "%*s %*s %*s %*s %*s " FDFMT, &eSave[nsaved] );
++nsaved;
}
} else if (equal( rec5,"atom", 4) || equal( rec5,"heta", 4)) {
int serial;
/*
* This line should contain coordinates, partial charge &
* atom type for one atom.
* Let's save the coordinates for this atom, atomCounter.
*/
readPDBQTLine( line, &serial, crdSave[confCounter][atomCounter], &q, &thisparm, outlev, logFile );
if ( ! haveAtoms ) {
/*
* We do not have any atoms for this conformation,
*/
sscanf( &line[6], "%s", anumStr );
if ((anum = atoi(anumStr)) < lastanum) { /* initially, lastanum is -1, while anum is probably never -1, so this is false initially */
/*
* haveAtoms is FALSE, but this line begins with "atom" or
* "heta", so this must be the...
*
* Start of next conformation,
*/
/* This is an atom line, so haveAtoms must be set to true: */
haveAtoms = TRUE;
/* We must also have read in the atom types: */
haveTypes = TRUE;
/* Transfer the saved energies to the econf arrays: */
econf[0] = eSave[0];
econf[1] = eSave[1];
/* Now we have the energy: */
haveEnergy = TRUE;
/* Increment the number of conformations */
++confCounter;
for (xyz = 0; xyz < SPACE; xyz++) {
crdSave[confCounter][0][xyz] = crdSave[confCounter-1][atomCounter][xyz];
}
natom = atomCounter; /* number of atoms is set to the atom counter*/
natom_1 = natom - 1; /* number of atoms minus 1, for 0-based counting */
atomCounter = 0; /* reset the counter "atomCounter" */
} else {
/*
* First of all, determine the atom types for all the atoms in the
* molecule:
*/
strncpy( atomstuff[atomCounter], line, (size_t)30 );
atomstuff[atomCounter][30] = '\0';
if ( ! haveTypes ) {
//sscanf( &line[12], "%s", pdbaname[atomCounter] );
if(strlen(line)<77+1) {
// TODO MPique 2010-06 write test for this 77+1
pr( logFile, "\nNOTE: Atom number %d, line too short, cannot determine atom type\n", atomCounter+1);
strcpy(pdbaname[atomCounter], "?");
}
else sscanf( &line[77], "%s", pdbaname[atomCounter] ); // Added for 4.2.x compatibility SF
/*
* Determine this atom's atom type:
*/
type[atomCounter] = get_atom_type(pdbaname[atomCounter]);
if (type[atomCounter] == -1) {
pr( logFile, "\nNOTE: Atom number %d, unknown atom type \n\n", atomCounter+1);
stop("Unknown atom type");
}
/*
* Increment the number of atoms with this atom type:
*/
++ntype[ type[atomCounter] ];
}
}
/*
* Update the value of the last atom's serial number:
*/
lastanum = anum;
} else if ( atomCounter == natom_1 ) { /* initially, atomCounter=0, and natom_1= -1, so this is not true initially */
/*
* We have all the atoms we expect for one molecule:
* Increment total number of conformations,
*/
++confCounter;
atomCounter = -1; /* Pre-zero out the "atomCounter" counter... */
haveEnergy = FALSE; /* we don't have energy yet for next conf. */
}
/*
* Just increment the number of atoms, atomCounter:
*/
++atomCounter;
} /* This was an "atom" or "heta" line */
} /* end while there is a new line. */
irunmax = confCounter;
nconf = confCounter;
pr( logFile, "\nNumber of conformations found = %d\n", nconf );
pr( logFile, "\nNumber of atoms per conformation = %d\n\n", natom );
for (i=0; i<num_atm_maps; i++) {
pr( logFile, "Number of atoms with type %d = %d\n", i+1, ntype[i]);
}
if (strncmp(rms_ref_crds,"unspecified filename",20) != 0) {
/*
* Read in reference structure, specified by the "rmsref" command...
*/
if ((ref_natoms = getpdbcrds( rms_ref_crds, ref_crds, logFile)) == -1) {
fprintf( logFile, "%s: Problems while reading \"%s\".\n", programname, rms_ref_crds);
fprintf( logFile, "Will attempt to use the input PDBQ file coordinates as reference.\n");
} else if (ref_natoms != natom) {
pr( logFile, "%s: ERROR! Wrong number of atoms in reference structure.\n", programname);
pr( logFile, "Input PDBQ structure has %d atoms, but reference structure has %d atoms.\n\n", natom, ref_natoms);
ref_natoms = -1;
}
}
if (nconf <= 1) {
pr( logFile, "\nSorry! Unable to perform cluster analysis, because not enough structures were read in.\n");
} else {
#ifdef DEBUG
for (i = 0; i < nconf; i++) {
pr( logFile, "i=%-3d\tisort[i]=%-3d\teconf[isort[i]]=%+7.2f\n",
i, isort[i], econf[isort[i]] );
}
#endif /* DEBUG */
pr( logFile, "\nSorting %d conformations by their energy.\n", irunmax);
flushLog;
sort_enrg( econf, isort, nconf );
#ifdef DEBUG
for (i = 0; i < nconf; i++) { pr( logFile, "i=%-3d\tisort[i]=%-3d\teconf[isort[i]]=%+7.2f\n", i, isort[i], econf[isort[i]] ); }
#endif /* DEBUG */
pr( logFile, "\nPerforming cluster analysis, using a cluster RMS tolerance of %.1f\n", clus_rms_tol );
flushLog;
ncluster = cluster_analysis( clus_rms_tol, cluster, num_in_clu, isort,
nconf, natom, type, crdSave, crdpdb,
sml_center, clu_rms,
B_symmetry_flag, B_unique_pair_flag,
ref_crds, ref_natoms, ref_rms,
B_rms_heavy_atoms_only, h_index);
pr( logFile, "\nOutputting structurally similar clusters, ranked in order of increasing energy.\n" );
flushLog;
prClusterHist( ncluster, irunmax, clus_rms_tol, num_in_clu,
cluster, econf, clu_rms, ref_rms, outlev, logFile);
bestpdb( ncluster, num_in_clu, cluster, econf, crdSave,
atomstuff, natom, write_all_clusmem, ref_rms, outlev, logFile);
}/*if we have more than 1 conformation... */
/*
* End cluster_mode and END PROGRAM...
*/
success( hostnm, jobStart, tms_jobStart, logFile);
exit(EXIT_SUCCESS); // POSIX, defined in stdlib.h
}
/* EOF */
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