include/qmmm.h

   1 /*
   2  *
   3  *                This source code is part of
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   7  *          GROningen MAchine for Chemical Simulations
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  14  * This program is free software; you can redistribute it and/or
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  34
  35 #ifndef _QMMM_h
  36 #define _QMMM_h
  37
  38 #include "typedefs.h"
  39 #include "pbc.h"
  40 #include "network.h"
  41 #include "tgroup.h"
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47 void atomic_number(int nr, char ***atomtype, int *nucnum);
  48
  49 t_QMMMrec *mk_QMMMrec(void);
  50 /* allocates memory for QMMMrec */
  51
  52 void init_QMMMrec(t_commrec *cr,
  53                          matrix box,
  54                          gmx_mtop_t *mtop,
  55                          t_inputrec *ir,
  56                          t_forcerec *fr);
  57
  58 /* init_QMMMrec initializes the QMMM record. From
  59  * topology->atoms.atomname and topology->atoms.atomtype the atom
  60  * names and types are read; from inputrec->QMcharge
  61  * resp. inputrec->QMmult the nelecs and multiplicity are determined
  62  * and md->cQMMM gives numbers of the MM and QM atoms
  63  */
  64
  65 void update_QMMMrec(t_commrec *cr,
  66                            t_forcerec *fr,
  67                            rvec x[],
  68                            t_mdatoms *md,
  69                            matrix box,
  70                            gmx_localtop_t *top);
  71
  72 /* update_QMMMrec fills the MM stuff in QMMMrec. The MM atoms are
  73  * taken froom the neighbourlists of the QM atoms. In a QMMM run this
  74  * routine should be called at every step, since it updates the MM
  75  * elements of the t_QMMMrec struct.
  76  */
  77
  78 real calculate_QMMM(t_commrec *cr,
  79                            rvec x[], rvec f[],
  80                            t_forcerec *fr,
  81                            t_mdatoms *md);
  82
  83 /* QMMM computes the QM forces. This routine makes either function
  84  * calls to gmx QM routines (derived from MOPAC7 (semi-emp.) and MPQC
  85  * (ab initio)) or generates input files for an external QM package
  86  * (listed in QMMMrec.QMpackage). The binary of the QM package is
  87  * called by system().
  88  */
  89
  90 #ifdef __cplusplus
  91 }
  92 #endif
  93
  94 #endif  /* _QMMM_h */
  95