readmap.cc

c++编写的并行拉马克遗传算法的程序。实现分析对接程序

/* readmap.cc */


#ifdef sgi
    #include <stdlib.h>
    #include <stdio.h>
    #include <string.h>
    #include <sys/types.h>
    #include <sys/times.h>
    #include <time.h>
    #include "readmap.h"
#else
    extern "C"
    {
	#include <stdlib.h>
	#include <stdio.h>
	#include <string.h>
	#include <sys/types.h>
	#include <sys/times.h>
	#include <time.h>
        #include "readmap.h"
    }
#endif


extern char dock_param_fn[];
extern char *programname;
extern int ignore_errors;
extern int ElecMap;
extern FILE *logFile;

char mapf2c(float);

float mapc2f(char numin)
{
    float numout;

    if (numin == 0) {
	numout = 0.;
    } else if (numin > 0) {
	numout = numin * 10.;
    } else {
	numout = numin /10.;
    }

    return numout;
}

/*
    char mapf2c(float numin)
    {
	char numout;
	if (numin == 0.) {
	    numout = 0;
	} else if ((-12.8 < numin) && (numin < 0.)) {
	    numout = numin * 10.;
	} else if ((0. < numin) && (numin < 1280.)) {
	    numout = numin / 10.;
	} else if (numin >= 1280.) {
	    numout = 127;
	} else {
	    numout = -128;
	}
	return numout;
    }
*/
void readmap( Boole *P_B_HaveMap, 
	     int *P_Imap, 
	     int *P_NumAtmMaps, 
	     float *P_ExtSpacing, 
	     char AtmTypStr[ATOM_MAPS], 
	     char ExtFldFileName[MAX_CHARS],
	     int ExtGridPts1[SPACE],
	     int ExtGridPts[SPACE],
	     Clock jobStart,
	     char line[LINE_LEN],
	     char ExtMacromolFileName[MAX_CHARS],
	     float map[MAX_GRID_PTS][MAX_GRID_PTS][MAX_GRID_PTS][MAX_MAPS],
	     float MapCenter[SPACE],
	     float MapMax[MAX_MAPS],
	     float MapMin[MAX_MAPS],
	     struct tms tmsJobStart,
	     Boole B_charMap )

{
    FILE *mapFilePtr;

    char FileName[MAX_CHARS];
    char FldFileName[MAX_CHARS];
    char GpfName[MAX_CHARS];
    char ExtGpfName[MAX_CHARS];
    char message[LINE_LEN];
    char mmFileName[MAX_CHARS];
    char xyz_str[4];
    char C_mapValue;
    char mapline[LINE_LEN];
    char inputline[LINE_LEN];

    float cen[SPACE];
    float spacing = 0.;

    int indpf = 0;
    int nel[SPACE];
    int nv=0;
    int nvExpected = 0;

    register int XYZ = 0;
    register int i = 0;
    register int j = 0;
    register int k = 0;

    struct tms tms_jobEnd;
    struct tms tms_loadEnd;
    struct tms tms_loadStart;

    Clock jobEnd;
    Clock loadEnd;
    Clock loadStart;

    strcpy( xyz_str, "xyz\0" );

    /*
    \  ATOMIC AFFINITY or ELECTROSTATIC GRID MAP
     \  Read in active site grid map...
      \____________________________________________________________
     */

    (void) sscanf( line, "%*s %s", FileName );
    if ( openFile( FileName, "r", &mapFilePtr, jobStart,tmsJobStart,TRUE )) {
	*P_B_HaveMap = TRUE;
	pr( logFile, "Opened Grid Map %d (%c):\t\t\t\t%s\n", 
	    (*P_Imap)+1, ((*P_Imap)==(*P_NumAtmMaps))?'e':AtmTypStr[*P_Imap], FileName );
	if (!ignore_errors) {
	    pr( logFile, "Checking header information.\n" );
	}
	 /*
	 \ Check header lines of grid map... 
	 /
	 \ :Line 1  GRID_PARAMETER_FILE 
	*/
	if (fgets(inputline, LINE_LEN, mapFilePtr) == NULL) {
	    warn_bad_file( FileName,"Could not read GRID_PARAMETER_FILE line." );
	} else {
	    (void) sscanf(inputline, "%*s %s", GpfName);
	    if ( strindex( dock_param_fn, ".dpf" ) == -1) {
		pr_2x( stderr, logFile,"Can't find \".dpf\" in the dock-parameter filename.\n\n" );
		pr_2x( stderr, logFile,"AutoDock needs the extension of the grid parameter file to be \".gpf\"\nand that of the docking parameter file to be \".dpf\".\n\n" );
	    } else {
		/*
		\ replace ".dpf" with ".gpf".
		*/
		indpf = strindex( dock_param_fn, "dpf" );
		strcpy(ExtGpfName, dock_param_fn);
		ExtGpfName[ indpf ] = 'g';
	    }
	    if (!ignore_errors) {
		check_header_line(GpfName, ExtGpfName );
	    } /* endif */
	} /* endif */
	 /*
	 \ :Line 2  GRID_DATA_FILE 
	*/
	if (fgets(inputline, LINE_LEN, mapFilePtr) == NULL) {
	    warn_bad_file( FileName,"Could not read \".fld\" GRID_DATA_FILE line." );
	} else {
	    (void) sscanf(inputline, "%*s %s", FldFileName);
	    if (!ignore_errors) {
		check_header_line( FldFileName, ExtFldFileName );
	    } /* endif */
	} /* endif */
	 /*
	 \ :Line 3  MACROMOLECULE 
	*/
	if (fgets(inputline, LINE_LEN, mapFilePtr) == NULL) {
	    warn_bad_file( FileName,"Could not read MACROMOLECULE line." );
	} else {
	    (void) sscanf(inputline,"%*s %s", mmFileName);
	    check_header_line( mmFileName, ExtMacromolFileName );
	} /* endif */
	 /*
	 \ :Line 4  SPACING 
	*/
	if (fgets(inputline, LINE_LEN, mapFilePtr) == NULL) {
	    warn_bad_file( FileName,"Could not read SPACING line." );
	} else {
	    (void) sscanf(inputline,"%*s %f", &spacing);
	    check_header_float(spacing, *P_ExtSpacing, "grid point spacing", FileName );
	} /* endif */
	 /*
	 \ :Line 5  NELEMENTS 
	*/
	if (fgets(inputline, LINE_LEN, mapFilePtr) == NULL) {
	    warn_bad_file( FileName,"Could not read NELEMENTS line." );
	} else {
	    (void) sscanf(inputline,"%*s %d %d %d", &nel[X], &nel[Y], &nel[Z]);
	    for (XYZ = 0;  XYZ < SPACE;  XYZ++) {
		check_header_int( nel[XYZ], ExtGridPts[XYZ], xyz_str[XYZ], FileName );
	    } /* XYZ */
	} /* endif */
	 /* 
	 \ :Line 6  CENTER
	*/
	if (fgets(inputline, LINE_LEN, mapFilePtr) == NULL) {
	    warn_bad_file( FileName,"Could not read CENTER line." );
	} else {
	    (void) sscanf(inputline,"%*s %f %f %f", &cen[X], &cen[Y], &cen[Z]);
	    for (XYZ = 0;  XYZ < SPACE;  XYZ++) {
		check_header_float(cen[XYZ], MapCenter[XYZ], "grid-map center", FileName );
	    } /* XYZ */
	} /* endif */
    } /* endif */
    flushLog;
    /*
    \   Now find the extrema of the grid-map energies,
     \  While reading in the values...
      \____________________________________________________________
     */
    MapMax[*P_Imap] = -BIG;
    MapMin[*P_Imap] =  BIG;
    nvExpected = ExtGridPts1[X] * ExtGridPts1[Y] * ExtGridPts1[Z];
    nv = 0;
    pr( logFile, "Looking for %d energies from Grid Map %d... \n", nvExpected, (*P_Imap)+1 );
    flushLog;
    loadStart = times( &tms_loadStart );
    for ( k = 0;  k < ExtGridPts1[Z];  k++) {
	for ( j = 0;  j < ExtGridPts1[Y];  j++) {
	    for ( i = 0;  i < ExtGridPts1[X];  i++) {
		if (B_charMap) {
		    if (fgets(mapline, LINE_LEN, mapFilePtr) != NULL) { /*new*/
			(void) sscanf( mapline,  "%c",  &C_mapValue );
			map[k][j][i][*P_Imap] = mapc2f(C_mapValue);
			nv++;
		    }
		} else {
		    if (fgets( mapline, LINE_LEN, mapFilePtr) != NULL) { /*new*/
		        (void) sscanf( mapline,  "%f",  &map[k][j][i][*P_Imap] );
			nv++;
		    }
		}
		MapMax[*P_Imap] = max( MapMax[*P_Imap], map[k][j][i][*P_Imap] );
		MapMin[*P_Imap] = min( MapMin[*P_Imap], map[k][j][i][*P_Imap] );
	    }
	    /* nv += ExtGridPts1[X]; */ /*new*/
	}
    }
    pr( logFile, "Closing file.\n" );
    fclose( mapFilePtr );
    pr( logFile, "%d energies found for map %d\n", nv, (*P_Imap)+1 );
    pr( logFile, "Minimum energy = %.2f,  maximum energy = %.2f\n\n", MapMin[*P_Imap], MapMax[*P_Imap] );
    pr( logFile, "Time taken (s): " );

    loadEnd = times( &tms_loadEnd );
    timesys( loadEnd - loadStart, &tms_loadStart, &tms_loadEnd );

    pr( logFile, "\n" );

    if (nv != nvExpected ) {
	prStr( message, "\n%s: wrong number of values read in. Check grid map!\n\n", programname  );
	pr_2x( stderr, logFile, message );

	jobEnd = times( &tms_jobEnd );
	timesys( jobEnd - jobStart, &tmsJobStart, &tms_jobEnd );
	pr_2x( logFile, stderr, UnderLine );

	exit(-1);
    } /* END PROGRAM */

    ++(*P_Imap);

    flushLog;
}
/* EOF */