printenergies.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

/* printEnergies.cc */

#include <math.h>

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

extern FILE *logFile;

#define print1000(x) pr(logFile,  ((fabs((x)) >= 0.001) && ((fabs(x)) <= 1000.)) ? "%+7.2f" : "%+11.2e" , (x));

void printEnergies( float einter, float eintra, float torsFreeEnergy, char  *prefixString )
{
    float deltaG = 0.0;
    float Ki = 1.0;
    float edocked=0.0;
    // float RJ = 8.31441;  // in J/K/mol, Gas Constant, Atkins Phys.Chem., 2/e
    float Rcal = 1.9871917; // in cal/K/mol, Gas Constant, RJ/4.184
    float TK = 298.15;      // Room temperature, in K

    edocked = einter + eintra;
    // Binding and Inhibition are opposite directions, so lose the minus-sign:  deltaG = R*T*lnKi
    // => deltaG/(R*T) = lnKi
    // => Ki = exp(deltaG/(R*T))
    deltaG = einter + torsFreeEnergy;
    Ki = exp((deltaG*1000.)/(Rcal*TK));

    pr( logFile, "%sEstimated Free Energy of Binding    = ", prefixString);
    print1000(deltaG);
    pr( logFile, " kcal/mol  [=(1)+(3)]\n");

    pr( logFile, "%sEstimated Inhibition Constant, Ki   = ", prefixString);
    print1000(Ki);
    pr( logFile, "       [Temperature = %.2f K]\n", TK);

    pr( logFile, "%s\n", prefixString);

    pr( logFile, "%sFinal Docked Energy                 = ", prefixString);
    print1000(edocked);
    pr( logFile, " kcal/mol  [=(1)+(2)]\n");

    pr( logFile, "%s\n", prefixString);

    pr( logFile, "%s(1) Final Intermolecular Energy     = ", prefixString);
    print1000(einter);
    pr( logFile, " kcal/mol\n");

    pr( logFile, "%s(2) Final Internal Energy of Ligand = ", prefixString);
    print1000(eintra);
    pr( logFile, " kcal/mol\n");

    pr( logFile, "%s(3) Torsional Free Energy           = ", prefixString);
    print1000(torsFreeEnergy);
    pr( logFile, " kcal/mol\n");

    pr( logFile, "%s\n", prefixString);

}