/*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
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+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
+#include "config.h"
#ifdef GMX_QMMM_MOPAC
#include <math.h>
-#include "sysstuff.h"
-#include "typedefs.h"
-#include "macros.h"
-#include "smalloc.h"
-#include "physics.h"
-#include "macros.h"
-#include "vec.h"
-#include "force.h"
-#include "invblock.h"
-#include "confio.h"
-#include "names.h"
-#include "network.h"
-#include "pbc.h"
-#include "ns.h"
-#include "nrnb.h"
-#include "bondf.h"
-#include "mshift.h"
-#include "txtdump.h"
-#include "copyrite.h"
-#include "qmmm.h"
#include <stdio.h>
-#include <string.h>
-#include "gmx_fatal.h"
-#include "typedefs.h"
#include <stdlib.h>
+#include <string.h>
-
-/* mopac interface routines */
-
-#ifndef F77_FUNC
-#define F77_FUNC(name,NAME) name ## _
-#endif
+#include "gromacs/fileio/confio.h"
+#include "gromacs/legacyheaders/force.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/legacyheaders/ns.h"
+#include "gromacs/legacyheaders/qmmm.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/math/units.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
-void
-F77_FUNC(domldt,DOMLDT)(int *nrqmat, int labels[], char keywords[]);
+/* mopac interface routines */
+void
+F77_FUNC(domldt, DOMLDT) (int *nrqmat, int labels[], char keywords[]);
-void
-F77_FUNC(domop,DOMOP)(int *nrqmat,double qmcrd[],int *nrmmat,
- double mmchrg[],double mmcrd[],double qmgrad[],
- double mmgrad[], double *energy,double qmcharges[]);
+void
+F77_FUNC(domop, DOMOP) (int *nrqmat, double qmcrd[], int *nrmmat,
+ double mmchrg[], double mmcrd[], double qmgrad[],
+ double mmgrad[], double *energy, double qmcharges[]);
void init_mopac(t_commrec *cr, t_QMrec *qm, t_MMrec *mm)
{
- /* initializes the mopac routines ans sets up the semiempirical
- * computation by calling moldat(). The inline mopac routines can
- * only perform gradient operations. If one would like to optimize a
- * structure or find a transition state at PM3 level, gaussian is
- * used instead.
- */
- char
+ /* initializes the mopac routines ans sets up the semiempirical
+ * computation by calling moldat(). The inline mopac routines can
+ * only perform gradient operations. If one would like to optimize a
+ * structure or find a transition state at PM3 level, gaussian is
+ * used instead.
+ */
+ char
*keywords;
-
- snew(keywords,240);
-
- if(!qm->bSH){ /* if rerun then grad should not be done! */
- sprintf(keywords,"PRECISE GEO-OK CHARGE=%d GRAD MMOK ANALYT %s\n",
- qm->QMcharge,
- eQMmethod_names[qm->QMmethod]);
- }
- else
- sprintf(keywords,"PRECISE GEO-OK CHARGE=%d SINGLET GRAD %s C.I.=(%d,%d) root=2 MECI \n",
- qm->QMcharge,
- eQMmethod_names[qm->QMmethod],
- qm->CASorbitals,qm->CASelectrons/2);
- F77_FUNC(domldt,DOMLDT)(&qm->nrQMatoms,qm->atomicnumberQM,keywords);
- fprintf(stderr,"keywords are: %s\n",keywords);
- free(keywords);
-
-} /* init_mopac */
-real call_mopac(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
- rvec f[], rvec fshift[])
-{
- /* do the actual QMMM calculation using directly linked mopac subroutines
- */
- double /* always double as the MOPAC routines are always compiled in
- double precission! */
- *qmcrd=NULL,*qmchrg=NULL,*mmcrd=NULL,*mmchrg=NULL,
- *qmgrad,*mmgrad=NULL,energy;
- int
- i,j;
- real
- QMener=0.0;
- snew(qmcrd, 3*(qm->nrQMatoms));
- snew(qmgrad,3*(qm->nrQMatoms));
- /* copy the data from qr into the arrays that are going to be used
- * in the fortran routines of MOPAC
- */
- for(i=0;i<qm->nrQMatoms;i++){
- for (j=0;j<DIM;j++){
- qmcrd[3*i+j] = (double)qm->xQM[i][j]*10;
+ snew(keywords, 240);
+
+ if (!qm->bSH) /* if rerun then grad should not be done! */
+ {
+ sprintf(keywords, "PRECISE GEO-OK CHARGE=%d GRAD MMOK ANALYT %s\n",
+ qm->QMcharge,
+ eQMmethod_names[qm->QMmethod]);
}
- }
- if(mm->nrMMatoms){
- /* later we will add the point charges here. There are some
- * conceptual problems with semi-empirical QM in combination with
- * point charges that we need to solve first....
- */
- gmx_fatal(FARGS,"At present only ONIOM is allowed in combination"
- " with MOPAC QM subroutines\n");
- }
- else {
- /* now compute the energy and the gradients.
- */
-
- snew(qmchrg,qm->nrQMatoms);
- F77_FUNC(domop,DOMOP)(&qm->nrQMatoms,qmcrd,&mm->nrMMatoms,
- mmchrg,mmcrd,qmgrad,mmgrad,&energy,qmchrg);
- /* add the gradients to the f[] array, and also to the fshift[].
- * the mopac gradients are in kCal/angstrom.
- */
- for(i=0;i<qm->nrQMatoms;i++){
- for(j=0;j<DIM;j++){
- f[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
- fshift[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
- }
+ else
+ {
+ sprintf(keywords, "PRECISE GEO-OK CHARGE=%d SINGLET GRAD %s C.I.=(%d,%d) root=2 MECI \n",
+ qm->QMcharge,
+ eQMmethod_names[qm->QMmethod],
+ qm->CASorbitals, qm->CASelectrons/2);
}
- QMener = (real)CAL2JOULE*energy;
- /* do we do something with the mulliken charges?? */
+ F77_FUNC(domldt, DOMLDT) (&qm->nrQMatoms, qm->atomicnumberQM, keywords);
+ fprintf(stderr, "keywords are: %s\n", keywords);
+ free(keywords);
- free(qmchrg);
-}
- free(qmgrad);
- free(qmcrd);
- return (QMener);
-}
+} /* init_mopac */
-real call_mopac_SH(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
- rvec f[], rvec fshift[])
+real call_mopac(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
+ rvec f[], rvec fshift[])
{
- /* do the actual SH QMMM calculation using directly linked mopac
- subroutines */
-
- double /* always double as the MOPAC routines are always compiled in
- double precission! */
- *qmcrd=NULL,*qmchrg=NULL,*mmcrd=NULL,*mmchrg=NULL,
- *qmgrad,*mmgrad=NULL,energy;
- int
- i,j;
- real
- QMener=0.0;
-
- snew(qmcrd, 3*(qm->nrQMatoms));
- snew(qmgrad,3*(qm->nrQMatoms));
- /* copy the data from qr into the arrays that are going to be used
- * in the fortran routines of MOPAC
- */
- for(i=0;i<qm->nrQMatoms;i++){
- for (j=0;j<DIM;j++){
- qmcrd[3*i+j] = (double)qm->xQM[i][j]*10;
- }
- }
- if(mm->nrMMatoms){
- /* later we will add the point charges here. There are some
- * conceptual problems with semi-empirical QM in combination with
- * point charges that we need to solve first....
+ /* do the actual QMMM calculation using directly linked mopac subroutines
*/
- gmx_fatal(FARGS,"At present only ONIOM is allowed in combination with MOPAC\n");
- }
- else {
- /* now compute the energy and the gradients.
+ double /* always double as the MOPAC routines are always compiled in
+ double precission! */
+ *qmcrd = NULL, *qmchrg = NULL, *mmcrd = NULL, *mmchrg = NULL,
+ *qmgrad, *mmgrad = NULL, energy;
+ int
+ i, j;
+ real
+ QMener = 0.0;
+ snew(qmcrd, 3*(qm->nrQMatoms));
+ snew(qmgrad, 3*(qm->nrQMatoms));
+ /* copy the data from qr into the arrays that are going to be used
+ * in the fortran routines of MOPAC
*/
- snew(qmchrg,qm->nrQMatoms);
+ for (i = 0; i < qm->nrQMatoms; i++)
+ {
+ for (j = 0; j < DIM; j++)
+ {
+ qmcrd[3*i+j] = (double)qm->xQM[i][j]*10;
+ }
+ }
+ if (mm->nrMMatoms)
+ {
+ /* later we will add the point charges here. There are some
+ * conceptual problems with semi-empirical QM in combination with
+ * point charges that we need to solve first....
+ */
+ gmx_fatal(FARGS, "At present only ONIOM is allowed in combination"
+ " with MOPAC QM subroutines\n");
+ }
+ else
+ {
+ /* now compute the energy and the gradients.
+ */
+
+ snew(qmchrg, qm->nrQMatoms);
+ F77_FUNC(domop, DOMOP) (&qm->nrQMatoms, qmcrd, &mm->nrMMatoms,
+ mmchrg, mmcrd, qmgrad, mmgrad, &energy, qmchrg);
+ /* add the gradients to the f[] array, and also to the fshift[].
+ * the mopac gradients are in kCal/angstrom.
+ */
+ for (i = 0; i < qm->nrQMatoms; i++)
+ {
+ for (j = 0; j < DIM; j++)
+ {
+ f[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
+ fshift[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
+ }
+ }
+ QMener = (real)CAL2JOULE*energy;
+ /* do we do something with the mulliken charges?? */
+
+ free(qmchrg);
+ }
+ free(qmgrad);
+ free(qmcrd);
+ return (QMener);
+}
- F77_FUNC(domop,DOMOP)(&qm->nrQMatoms,qmcrd,&mm->nrMMatoms,
- mmchrg,mmcrd,qmgrad,mmgrad,&energy,qmchrg);
- /* add the gradients to the f[] array, and also to the fshift[].
- * the mopac gradients are in kCal/angstrom.
+real call_mopac_SH(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
+ rvec f[], rvec fshift[])
+{
+ /* do the actual SH QMMM calculation using directly linked mopac
+ subroutines */
+
+ double /* always double as the MOPAC routines are always compiled in
+ double precission! */
+ *qmcrd = NULL, *qmchrg = NULL, *mmcrd = NULL, *mmchrg = NULL,
+ *qmgrad, *mmgrad = NULL, energy;
+ int
+ i, j;
+ real
+ QMener = 0.0;
+
+ snew(qmcrd, 3*(qm->nrQMatoms));
+ snew(qmgrad, 3*(qm->nrQMatoms));
+ /* copy the data from qr into the arrays that are going to be used
+ * in the fortran routines of MOPAC
*/
- for(i=0;i<qm->nrQMatoms;i++){
- for(j=0;j<DIM;j++){
- f[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
- fshift[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
- }
+ for (i = 0; i < qm->nrQMatoms; i++)
+ {
+ for (j = 0; j < DIM; j++)
+ {
+ qmcrd[3*i+j] = (double)qm->xQM[i][j]*10;
+ }
+ }
+ if (mm->nrMMatoms)
+ {
+ /* later we will add the point charges here. There are some
+ * conceptual problems with semi-empirical QM in combination with
+ * point charges that we need to solve first....
+ */
+ gmx_fatal(FARGS, "At present only ONIOM is allowed in combination with MOPAC\n");
+ }
+ else
+ {
+ /* now compute the energy and the gradients.
+ */
+ snew(qmchrg, qm->nrQMatoms);
+
+ F77_FUNC(domop, DOMOP) (&qm->nrQMatoms, qmcrd, &mm->nrMMatoms,
+ mmchrg, mmcrd, qmgrad, mmgrad, &energy, qmchrg);
+ /* add the gradients to the f[] array, and also to the fshift[].
+ * the mopac gradients are in kCal/angstrom.
+ */
+ for (i = 0; i < qm->nrQMatoms; i++)
+ {
+ for (j = 0; j < DIM; j++)
+ {
+ f[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
+ fshift[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
+ }
+ }
+ QMener = (real)CAL2JOULE*energy;
}
- QMener = (real)CAL2JOULE*energy;
- }
- free(qmgrad);
- free(qmcrd);
- return (QMener);
+ free(qmgrad);
+ free(qmcrd);
+ return (QMener);
} /* call_mopac_SH */
#else
int
-gmx_qmmm_mopac_empty;
+ gmx_qmmm_mopac_empty;
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff