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|
/*******************************************************************************
* *
* Viewmol *
* *
* C A L C M O . C *
* *
* Copyright (c) Joerg-R. Hill, October 2003 *
* *
********************************************************************************
*
* $Id: calcmo.c,v 1.6 2003/11/07 10:58:35 jrh Exp $
* $Log: calcmo.c,v $
* Revision 1.6 2003/11/07 10:58:35 jrh
* Release 2.4
*
* Revision 1.5 2000/12/10 15:02:43 jrh
* Release 2.3
*
* Revision 1.4 1999/05/24 01:24:54 jrh
* Release 2.2.1
*
* Revision 1.3 1999/02/07 21:45:16 jrh
* Release 2.2
*
* Revision 1.2 1998/01/26 00:47:08 jrh
* Release 2.1
*
* Revision 1.1 1996/12/10 18:39:57 jrh
* Initial revision
*
*/
#include<math.h>
#include<stdio.h>
#include<stdlib.h>
#include<string.h>
#include<unistd.h>
#include<sys/types.h>
#include<sys/times.h>
#include<X11/Xlib.h>
#include<X11/cursorfont.h>
#include "viewmol.h"
#include "dialog.h"
void setGridObject(struct GRIDOBJECT *, double, double, int, int, int);
extern double makemo(struct ATOM *, struct ORBITAL *, double, double, double,
int, int, int, int);
extern int runMoloch(double *, double, double, double, int, struct ORBITAL *, int);
extern void GetMessageBoxButton(Widget, XtPointer, caddr_t);
extern char *getStringResource(Widget, char *);
extern void *getmem(size_t, size_t);
extern void *expmem(void *, size_t, size_t);
extern void setCursor(Widget, int);
extern int norbs(struct MOLECULE *);
/* extern char *bfname(int);*/
extern void fremem(void **);
extern void restoreGeometry(struct SAVE *, int);
extern int messgb(Widget, int, char *, struct PushButtonRow *, int);
extern int runProg(char *, int, char *, char *, char *, pid_t *);
extern struct WINDOW windows[];
extern struct MOLECULE *molecules;
extern double gridres;
extern int iwavef;
extern int bfatom;
extern Widget topShell;
extern char moloch[];
static int imol;
void calcmo(void)
{
struct ORBITAL *orb=NULL;
double fac, boxf, step;
#ifdef DEBUG
double d, m, a;
#endif
int mo=0, morb;
register double x, y, z;
register int i, j, k, l;
imol=windows[MO].set;
if (molecules[imol].ngridobjects == 0)
{
molecules[imol].ngridobjects++;
molecules[imol].gridObjects=(struct GRIDOBJECT *)getmem(molecules[imol].ngridobjects,
sizeof(struct GRIDOBJECT));
setGridObject(&(molecules[imol].gridObjects[0]), windows[VIEWER].far,
gridres, iwavef, molecules[imol].imo, molecules[imol].ibasfu);
}
else
{
j=FALSE;
for (i=0; i<molecules[imol].ngridobjects; i++)
{
if ((molecules[imol].gridObjects[i].type & ~GRIDREAD) == iwavef)
{
if ((iwavef == MOLECULAR_ORBITAL &&
molecules[imol].gridObjects[i].mo == molecules[imol].imo) ||
(iwavef == BASIS_IN_MO &&
molecules[imol].gridObjects[i].mo == molecules[imol].imo &&
molecules[imol].gridObjects[i].basisfunction == molecules[imol].ibasfu) ||
(iwavef == BASIS_FUNCTION &&
molecules[imol].gridObjects[i].basisfunction == molecules[imol].ibasfu) ||
iwavef == DENSITY)
{
if (molecules[imol].gridObjects[i].resolution == gridres)
return;
else
{
fremem((void **)&(molecules[imol].gridObjects[i].grid));
molecules[imol].ngridobjects--;
j=TRUE;
}
}
}
}
if (!j) molecules[imol].gridObjects=(struct GRIDOBJECT *)expmem(molecules[imol].gridObjects,
molecules[imol].ngridobjects+1, sizeof(struct GRIDOBJECT));
setGridObject(&(molecules[imol].gridObjects[molecules[imol].ngridobjects]),
windows[VIEWER].far, gridres, iwavef, molecules[imol].imo,
molecules[imol].ibasfu);
molecules[imol].ngridobjects++;
}
setCursor(windows[VIEWER].widget, XC_watch);
if (windows[MO].widget != NULL) setCursor(windows[MO].widget, XC_watch);
fac=1.0/0.52917706;
boxf=fac*windows[VIEWER].far;
step=2.0*boxf/gridres;
morb=norbs(&molecules[imol]);
for (i=0; i<molecules[imol].na; i++)
{
molecules[imol].atoms[i].x=fac*(molecules[imol].atoms[i].x-molecules[imol].transx);
molecules[imol].atoms[i].y=fac*(molecules[imol].atoms[i].y-molecules[imol].transy);
molecules[imol].atoms[i].z=fac*(molecules[imol].atoms[i].z-molecules[imol].transz);
}
i=(int)(gridres)+1;
molecules[imol].gridObjects[molecules[imol].ngridobjects-1].grid=
(double *)getmem((size_t)(i*i*i), sizeof(double));
switch (iwavef)
{
case BASIS_FUNCTION: orb=(struct ORBITAL *)getmem((size_t)1, sizeof(struct ORBITAL));
orb->coeff=(double *)getmem((size_t)morb, sizeof(double));
orb->coeff[molecules[imol].ibasfu]=1.0;
mo=0;
break;
case BASIS_IN_MO: orb=(struct ORBITAL *)getmem((size_t)1, sizeof(struct ORBITAL));
orb->coeff=(double *)getmem((size_t)morb, sizeof(double));
orb->coeff[molecules[imol].ibasfu]=molecules[imol].orbitals[molecules[imol].imo].coeff[molecules[imol].ibasfu];
mo=0;
break;
case MOLECULAR_ORBITAL: mo=molecules[imol].imo;
orb=molecules[imol].orbitals;
break;
case DENSITY: mo=-1;
orb=molecules[imol].orbitals;
break;
}
#ifndef DEBUG
if ((iwavef == MOLECULAR_ORBITAL || iwavef == DENSITY) && molecules[imol].needMoloch)
{
#endif
if (runMoloch(molecules[imol].gridObjects[molecules[imol].ngridobjects-1].grid,
gridres, boxf, step, mo, molecules[imol].orbitals,
molecules[imol].nbasfu)) iwavef=0;
#ifndef DEBUG
}
else
{
#else
d=0.0;
m=0.0;
#endif
i=0;
z=-boxf;
for (j=0; j<=gridres; j++)
{
y=-boxf;
for (k=0; k<=gridres; k++)
{
x=-boxf;
for (l=0; l<=gridres; l++)
{
#ifdef DEBUG
a=molecules[imol].gridObjects[molecules[imol].ngridobjects-1].grid[i];
#endif
molecules[imol].gridObjects[molecules[imol].ngridobjects-1].grid[i++]
=makemo(molecules[imol].atoms, orb, x, y, z, molecules[imol].na,
morb, molecules[imol].nbasfu, mo);
#ifdef DEBUG
printf("%15.10f %15.10f %15.10f\n", a,
molecules[imol].gridObjects[molecules[imol].ngridobjects-1].grid[i-1],
a-molecules[imol].gridObjects[molecules[imol].ngridobjects-1].grid[i-1]);
d=d+fabs(molecules[imol].gridObjects[molecules[imol].ngridobjects-1].grid[i-1]-a);
m=m > fabs(molecules[imol].gridObjects[molecules[imol].ngridobjects-1].grid[i-1]-a)
? m : fabs(molecules[imol].gridObjects[molecules[imol].ngridobjects-1].grid[i-1]-a);
#endif
x+=step;
}
y+=step;
}
z+=step;
}
#ifndef DEBUG
}
#else
printf("%d grid points, average deviation %15.10f, maximum %15.10f\n", i,
d/((gridres+1.0)*(gridres+1.0)*(gridres+1.0)), m);
#endif
restoreGeometry(molecules[imol].coord, imol);
if (iwavef == BASIS_FUNCTION || iwavef == BASIS_IN_MO)
{
fremem((void **)&orb->coeff);
fremem((void **)&orb);
}
setCursor(windows[VIEWER].widget, XC_top_left_arrow);
if (windows[MO].widget != NULL) setCursor(windows[MO].widget, XC_top_left_arrow);
}
int runMoloch(double *grid, double gridres, double box, double step, int imo,
struct ORBITAL *orbitals, int nbasfu)
{
static struct PushButtonRow buttons[] = {{"continue", GetMessageBoxButton,
(XtPointer)0, NULL}};
FILE *infile, *outfile;
pid_t pid;
char line[MAXLENLINE], mofile[MAXLENLINE], *word;
register int i, j;
if (access("control", F_OK))
{
word=getStringResource(topShell, "noControlFile");
messgb(topShell, 1, word, buttons, 1);
return(TRUE);
}
rename("control", "control.save");
if (!access("propinp", F_OK))
rename("propinp", "propinp.save");
if ((infile=fopen("control.save", "r")) == NULL)
{
word=getStringResource(topShell, "unableToOpen");
sprintf(line, word, "control.save");
messgb(topShell, 1, line, buttons, 1);
return(TRUE);
}
if ((outfile=fopen("control", "w")) == NULL)
{
word=getStringResource(topShell, "unableToOpen");
sprintf(line, word, "control");
messgb(topShell, 1, line, buttons, 1);
return(TRUE);
}
while (fgets(line, MAXLENLINE, infile) != NULL)
{
if (strstr(line, "$end")) break;
if (strstr(line, "$scfmo"))
{
fprintf(outfile, "%s", line);
if ((word=strtok(line, "=")) != NULL)
strcpy(mofile, strtok(NULL, " \t\n"));
else
strcpy(mofile, "control");
continue;
}
if (!strstr(line, "$properties"))
{
fprintf(outfile, "%s", line);
continue;
}
else
{
do
{
fgets(line, MAXLENLINE, infile);
}
while (!(word=strchr(line, '$')));
continue;
}
}
fprintf(outfile, "$properties file=propinp\n");
fprintf(outfile, "$end\n");
fclose(infile);
fclose(outfile);
outfile=fopen("propinp", "w");
fprintf(outfile, "$properties\n");
fprintf(outfile, " trace off\n");
fprintf(outfile, " moments off\n");
fprintf(outfile, " potential off\n");
fprintf(outfile, " cowan-griffin off\n");
fprintf(outfile, " localization off\n");
fprintf(outfile, " population analyses off\n");
fprintf(outfile, " plot active\n");
fprintf(outfile, " firstorder off\n");
fprintf(outfile, " fit off\n");
j=0;
for (i=0; i<=imo; i++)
if (!strcmp(molecules[imol].orbitals[i].symmetry,
molecules[imol].orbitals[imo].symmetry)) j++;
fprintf(outfile, "$grid #1\n");
if (imo != -1)
fprintf(outfile, " mo %d%s\n", j, molecules[imol].orbitals[imo].symmetry);
else
fprintf(outfile, " mo\n");
fprintf(outfile, " origin .000000 .000000 .000000\n");
fprintf(outfile, " vector1 1.000000 .000000 .000000\n");
fprintf(outfile, " vector2 .000000 1.000000 .000000\n");
fprintf(outfile, " vector3 .000000 .000000 1.000000\n");
fprintf(outfile, " grid1 range %13.6f%13.6f points %d\n", -box, -box+gridres*step, (int)(gridres)+1);
fprintf(outfile, " grid2 range %13.6f%13.6f points %d\n", -box, -box+gridres*step, (int)(gridres)+1);
fprintf(outfile, " grid3 range %13.6f%13.6f points %d\n", -box, -box+gridres*step, (int)(gridres)+1);
fprintf(outfile, " infile = %s\n", mofile);
fprintf(outfile, " outfile = grid.dat\n");
fprintf(outfile, "$end\n");
fclose(outfile);
if (runProg(moloch, TRUE, "/dev/null", "/dev/null", "/dev/null", &pid))
{
iwavef=ALL_OFF;
word=getStringResource(topShell, "molochFailed");
messgb(topShell, 1, word, buttons, 1);
return(TRUE);
}
rename("control.save", "control");
unlink("propinp");
if (!access("propinp.save", F_OK)) rename("propinp.save", "propinp");
if ((infile=fopen("grid.dat", "r")) == NULL)
{
word=getStringResource(topShell, "noMolochOutput");
messgb(topShell, 1, word, buttons, 1);
return(TRUE);
}
while (fgets(line, MAXLENLINE, infile) != NULL)
if (strstr(line, "$plotdata")) break;
i=0;
while (fgets(line, MAXLENLINE, infile) != NULL)
{
if (strchr(line, '$')) break;
while ((word=strchr(line, 'D')) != NULL) *word='E';
word=line;
if (strlen(line) > 76)
{
sscanf(word, "%16le", &grid[i++]);
word+=16;
while (sscanf(word, "%16le", &grid[i++]) != EOF) word+=16;
}
else
{
sscanf(word, "%15le", &grid[i++]);
word+=15;
while (sscanf(word, "%15le", &grid[i++]) != EOF) word+=15;
}
i--;
}
fclose(infile);
unlink("grid.dat");
return(FALSE);
}
void setGridObject(struct GRIDOBJECT *gridObject, double start, double gridres,
int iwavef, int imo, int ibasfu)
{
char *word;
gridObject->origin[0]=0.0;
gridObject->origin[1]=0.0;
gridObject->origin[2]=0.0;
gridObject->vector1[0]=1.0;
gridObject->vector1[1]=0.0;
gridObject->vector1[2]=0.0;
gridObject->vector2[0]=0.0;
gridObject->vector2[1]=1.0;
gridObject->vector2[2]=0.0;
gridObject->vector3[0]=0.0;
gridObject->vector3[1]=0.0;
gridObject->vector3[2]=1.0;
gridObject->start[0]=gridObject->start[1]=gridObject->start[2]=(-start);
gridObject->step[0]=gridObject->step[1]=gridObject->step[2]=2.0*start/gridres;
gridObject->ngridpoints[0]=gridObject->ngridpoints[1]=gridObject->ngridpoints[2]=(int)gridres;
gridObject->npoints[0]=gridObject->ngridpoints[0];
gridObject->npoints[1]=gridObject->ngridpoints[1];
gridObject->npoints[2]=gridObject->ngridpoints[2];
gridObject->resolution=gridres;
gridObject->type=iwavef;
gridObject->mo=imo;
gridObject->basisfunction=ibasfu;
switch (iwavef)
{
case BASIS_FUNCTION: word=getStringResource(topShell, "basisfunctionTitle");
sprintf(gridObject->text, word, ibasfu+1,
molecules[imol].atoms[bfatom].name,
/* bfatom+1, bfname(ibasfu));*/
bfatom+1, molecules[imol].atoms[bfatom].basisFunctionNames[ibasfu]);
break;
case BASIS_IN_MO: word=getStringResource(topShell, "basisfunctionInMOTitle");
sprintf(gridObject->text, word, ibasfu+1, imo+1,
molecules[imol].atoms[bfatom].name, bfatom+1,
molecules[imol].orbitals[imo].coeff[ibasfu],
/* bfname(ibasfu));*/
molecules[imol].atoms[bfatom].basisFunctionNames[ibasfu]);
break;
case MOLECULAR_ORBITAL: word=getStringResource(topShell, "molecularOrbitalTitle");
sprintf(gridObject->text, word, imo+1,
molecules[imol].orbitals[imo].symmetry,
molecules[imol].orbitals[imo].energy);
break;
case DENSITY: word=getStringResource(topShell, "electronDensityTitle");
sprintf(gridObject->text, word);
break;
}
}
clock_t getCPUTime(void)
{
struct tms buffer;
if (times(&buffer) != -1)
return(buffer.tms_utime+buffer.tms_stime);
else
return((clock_t)0);
}
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