+++ /dev/null
-/*
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- * Copyright (c) 2010,2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
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- */
-
-#ifndef GMX_LEGACYHEADERS_TYPES_QMMMREC_H
-#define GMX_LEGACYHEADERS_TYPES_QMMMREC_H
-
-#include "gromacs/math/vectypes.h"
-#include "gromacs/utility/basedefinitions.h"
-#include "gromacs/utility/real.h"
-
-#ifdef __cplusplus
-extern "C" {
-#endif
-
-typedef struct {
- int nrQMatoms; /* total nr of QM atoms */
- rvec *xQM; /* shifted to center of box */
- int *indexQM; /* atom i = atom indexQM[i] in mdrun */
- int *atomicnumberQM; /* atomic numbers of QM atoms */
- real *QMcharges; /* atomic charges of QM atoms(ONIOM) */
- int *shiftQM;
- int QMcharge; /* charge of the QM system */
- int multiplicity; /* multipicity (no of unpaired eln) */
- int QMmethod; /* see enums.h for all methods */
- int QMbasis; /* see enums.h for all bases */
- int nelectrons; /* total number of elecs in QM region*/
- gmx_bool bTS; /* Optimize a TS, only steep, no md */
- gmx_bool bOPT; /* Optimize QM subsys, only steep, no md */
- gmx_bool *frontatoms; /* qm atoms on the QM side of a QM-MM bond */
- /* Gaussian specific stuff */
- int nQMcpus; /* no. of CPUs used for the QM calc. */
- int QMmem; /* memory for the gaussian calc. */
- int accuracy; /* convergence criterium (E(-x)) */
- gmx_bool cpmcscf; /* using cpmcscf(l1003)*/
- char *gauss_dir;
- char *gauss_exe;
- char *devel_dir;
- char *orca_basename; /* basename for I/O with orca */
- char *orca_dir; /* directory for ORCA */
- real *c6;
- real *c12;
- /* Surface hopping stuff */
- gmx_bool bSH; /* surface hopping (diabatic only) */
- real SAon; /* at which energy gap the SA starts */
- real SAoff; /* at which energy gap the SA stops */
- int SAsteps; /* stepwise switchinng on the SA */
- int SAstep; /* current state of SA */
- int CIdim;
- real *CIvec1;
- real *CIvec2;
- real *CIvec1old;
- real *CIvec2old;
- ivec SHbasis;
- int CASelectrons;
- int CASorbitals;
-} t_QMrec;
-
-typedef struct {
- int nrMMatoms; /* nr of MM atoms, updated every step*/
- rvec *xMM; /* shifted to center of box */
- int *indexMM; /* atom i = atom indexMM[I] in mdrun */
- real *MMcharges; /* MM point charges in std QMMM calc.*/
- int *shiftMM;
- int *MMatomtype; /* only important for semi-emp. */
- real scalefactor;
- /* gaussian specific stuff */
- real *c6;
- real *c12;
-} t_MMrec;
-
-
-typedef struct t_QMMMrec {
- int QMMMscheme; /* ONIOM (multi-layer) or normal */
- int nrQMlayers; /* number of QM layers (total layers +1 (MM)) */
- t_QMrec **qm; /* atoms and run params for each QM group */
- t_MMrec *mm; /* there can only be one MM subsystem ! */
-} t_QMMMrec;
-
-#ifdef __cplusplus
-}
-#endif
-#endif
struct t_mdatoms;
struct t_QMMMrec;
+typedef struct {
+ int nrQMatoms; /* total nr of QM atoms */
+ rvec *xQM; /* shifted to center of box */
+ int *indexQM; /* atom i = atom indexQM[i] in mdrun */
+ int *atomicnumberQM; /* atomic numbers of QM atoms */
+ real *QMcharges; /* atomic charges of QM atoms(ONIOM) */
+ int *shiftQM;
+ int QMcharge; /* charge of the QM system */
+ int multiplicity; /* multipicity (no of unpaired eln) */
+ int QMmethod; /* see enums.h for all methods */
+ int QMbasis; /* see enums.h for all bases */
+ int nelectrons; /* total number of elecs in QM region*/
+ gmx_bool bTS; /* Optimize a TS, only steep, no md */
+ gmx_bool bOPT; /* Optimize QM subsys, only steep, no md */
+ gmx_bool *frontatoms; /* qm atoms on the QM side of a QM-MM bond */
+ /* Gaussian specific stuff */
+ int nQMcpus; /* no. of CPUs used for the QM calc. */
+ int QMmem; /* memory for the gaussian calc. */
+ int accuracy; /* convergence criterium (E(-x)) */
+ gmx_bool cpmcscf; /* using cpmcscf(l1003)*/
+ char *gauss_dir;
+ char *gauss_exe;
+ char *devel_dir;
+ char *orca_basename; /* basename for I/O with orca */
+ char *orca_dir; /* directory for ORCA */
+ real *c6;
+ real *c12;
+ /* Surface hopping stuff */
+ gmx_bool bSH; /* surface hopping (diabatic only) */
+ real SAon; /* at which energy gap the SA starts */
+ real SAoff; /* at which energy gap the SA stops */
+ int SAsteps; /* stepwise switchinng on the SA */
+ int SAstep; /* current state of SA */
+ int CIdim;
+ real *CIvec1;
+ real *CIvec2;
+ real *CIvec1old;
+ real *CIvec2old;
+ ivec SHbasis;
+ int CASelectrons;
+ int CASorbitals;
+} t_QMrec;
+
+typedef struct {
+ int nrMMatoms; /* nr of MM atoms, updated every step*/
+ rvec *xMM; /* shifted to center of box */
+ int *indexMM; /* atom i = atom indexMM[I] in mdrun */
+ real *MMcharges; /* MM point charges in std QMMM calc.*/
+ int *shiftMM;
+ int *MMatomtype; /* only important for semi-emp. */
+ real scalefactor;
+ /* gaussian specific stuff */
+ real *c6;
+ real *c12;
+} t_MMrec;
+
+
+typedef struct t_QMMMrec {
+ int QMMMscheme; /* ONIOM (multi-layer) or normal */
+ int nrQMlayers; /* number of QM layers (total layers +1 (MM)) */
+ t_QMrec **qm; /* atoms and run params for each QM group */
+ t_MMrec *mm; /* there can only be one MM subsystem ! */
+} t_QMMMrec;
+
void atomic_number(int nr, char ***atomtype, int *nucnum);
t_QMMMrec *mk_QMMMrec(void);
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff