torsion.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

/* torsion.cc */

#include <math.h>

#ifdef sgi
    #include "constants.h"
    #include "structs.h"
    #include "torsion.h"
#else
    extern "C"
    {
        #include "constants.h"
        #include "structs.h"
        #include "torsion.h"
    }
#endif



void torsion( State now,
              float crd[MAX_ATOMS][SPACE],
              float v[MAX_TORS][SPACE],
              int   tlist[MAX_TORS][MAX_ATOMS],
              int   ntor )

/******************************************************************************/
/*      Name: torsion                                                         */
/*  Function: Apply the Torsion rotation(s) to the Small Molecule.            */
/* Copyright: (C) TSRI                                                        */
/*----------------------------------------------------------------------------*/
/*    Author: Garrett Morris, The Scripps Research Institute                  */
/*      Date: 03/14/94                                                        */
/*----------------------------------------------------------------------------*/
/*    Inputs: now, v, tlist, ntor                                             */
/*   Returns: crd                                                             */
/*   Globals: MAX_TORS, SPACE, MAX_ATOMS.                                     */
/*----------------------------------------------------------------------------*/
/* Modification Record                                                        */
/* Date     Inits   Comments                                                  */
/* 05/14/92 GMM     Translated into C                                         */
/* 03/14/94 GMM     optimized equations, redundant operations removed...      */
/******************************************************************************/

{
    register double crdtemp[SPACE];
    register double  d[SPACE];
    register double sv[SPACE];
    register double ov[SPACE];
    register double  k[SPACE][SPACE];
    register double s, c, o, vni, this_tor;                /* "o" is: 1. - c, "One minus c". */
    register int n, a, mvatm, atmnum, numatmmoved;

    for (n = 0;  n < ntor;  n++) {                /* "n"-th Torsion */
          s = sin(this_tor = ModRad(now.tor[n]));
          o = 1. - (c = cos(this_tor));
          /*
          atmnum = Serial number of Atom 0 in Torsion n, (0)--(1) 
          This atom is at the origin of the current torsion
          vector, about which we are rotating...
          */
          atmnum = tlist[n][0];
          crdtemp[X] = crd[atmnum][X];
          crdtemp[Y] = crd[atmnum][Y];
          crdtemp[Z] = crd[atmnum][Z];

          sv[X] = s * (vni = v[n][X]);
          k[X][X] = (ov[X] = o * vni) * vni + c;

          sv[Y] = s * (vni = v[n][Y]);
          k[Y][Y] = (ov[Y] = o * vni) * vni + c;

          sv[Z] = s * (vni = v[n][Z]);
          k[Z][Z] = (ov[Z] = o * vni) * vni + c;

          k[Y][Z]  =  v[n][Y] * ov[Z]  -  sv[X];
          k[Z][X]  =  v[n][Z] * ov[X]  -  sv[Y];
          k[X][Y]  =  v[n][X] * ov[Y]  -  sv[Z];

          k[Z][Y]  =  v[n][Z] * ov[Y]  +  sv[X];
          k[X][Z]  =  v[n][X] * ov[Z]  +  sv[Y];
          k[Y][X]  =  v[n][Y] * ov[X]  +  sv[Z];

          numatmmoved = tlist[n][NUM_ATM_MOVED] + 3; 
          for (a = 3;  a < numatmmoved;  a++ )  {        
              mvatm = tlist[n][a]; /* mvatm = Serial Num of Atom to be moved by this Torsion */
              d[X] = crd[mvatm][X] - crdtemp[X];
              d[Y] = crd[mvatm][Y] - crdtemp[Y];
              d[Z] = crd[mvatm][Z] - crdtemp[Z];
              crd[mvatm][X] = crdtemp[X] + d[X] * k[X][X] + d[Y] * k[X][Y] + d[Z] * k[X][Z]; 
              crd[mvatm][Y] = crdtemp[Y] + d[X] * k[Y][X] + d[Y] * k[Y][Y] + d[Z] * k[Y][Z]; 
              crd[mvatm][Z] = crdtemp[Z] + d[X] * k[Z][X] + d[Y] * k[Z][Y] + d[Z] * k[Z][Z]; 
          }/*a*/
    } /*n*/
}
/* EOF */