prinitialstate.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

/* prInitialState.cc */

#include <math.h>

#ifdef sgi
    #include <stdlib.h>
    #include <stdio.h>
    #include <string.h>
    #include "prInitialState.h"
#else
    extern "C"
    {
	#include <stdlib.h>
	#include <stdio.h>
	#include <string.h>
        #include "prInitialState.h"
    }
#endif


extern int keepresnum;
extern FILE *logFile;
extern char *programname;


void prInitialState(

    float einter,
    float eintra,
    float torsFreeEnergy,
    int natom,
    float crd[MAX_ATOMS][SPACE],
    char atomstuff[MAX_ATOMS][MAX_CHARS],
    int type[MAX_ATOMS],
    float emap[MAX_ATOMS],
    float elec[MAX_ATOMS],
    float charge[MAX_ATOMS])

{
    char rec8[10];
    char rec13[15];
    register int i = 0;

    pr( logFile, "\n\t\tINITIAL STATE\n\t\t_____________\n\n\n" );
    pr( logFile, "INITIAL-STATE:  USER    Transformed Initial Coordinates\n" );
    for (i = 0;  i < natom;  i++) {
	if (keepresnum > 0) {
	    strncpy( rec13, &atomstuff[i][13], (size_t)13);
	    pr( logFile, "INITIAL-STATE:  ATOM  %5d  %.13s    %8.3f%8.3f%8.3f%6.2f%6.2f    %6.3f\n", i+1, rec13,   (double)crd[i][X], (double)crd[i][Y], (double)crd[i][Z], (double)1., (double)0., (double)charge[i] );
	} else {
	    strncpy( rec8, &atomstuff[i][13], (size_t)8);
	    pr( logFile, "INITIAL-STATE:  ATOM  %5d  %.8s%5d    %8.3f%8.3f%8.3f%6.2f%6.2f    %6.3f\n", i+1, rec8, 0, (double)crd[i][X], (double)crd[i][Y], (double)crd[i][Z], (double)1., (double)0., (double)charge[i] );
	}
    } /* i */
    pr( logFile, "INITIAL-STATE:  TER\n\n\n" );

    pr( logFile, "\t\tINITIAL ENERGY BREAKDOWN\n" );
    pr( logFile, "\t\t________________________\n" );
    pr( logFile, "\n\nEnergy of starting position of Small Molecule by atom: \n\n" );

    print_atomic_energies( natom, atomstuff, type, emap, elec, charge );

    printEnergies( einter, eintra, torsFreeEnergy, "Initial " );

    flushLog;
}
/* EOF */