include/qmmm.h

   1 /*
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   3  *                This source code is part of
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  34
  35 #ifndef _QMMM_h
  36 #define _QMMM_h
  37
  38
  39 #ifdef HAVE_IDENT
  40 #ident  "@(#) QMMM.h 1 28/2/01"
  41 #endif /* HAVE_IDENT */
  42 #include "typedefs.h"
  43 #include "pbc.h"
  44 #include "network.h"
  45 #include "tgroup.h"
  46
  47 #ifdef __cplusplus
  48 extern "C" {
  49 #endif
  50
  51 void atomic_number(int nr, char ***atomtype, int *nucnum);
  52
  53 extern t_QMMMrec *mk_QMMMrec(void);
  54 /* allocates memory for QMMMrec */
  55
  56 extern void init_QMMMrec(t_commrec *cr,
  57                          matrix box,
  58                          gmx_mtop_t *mtop,
  59                          t_inputrec *ir,
  60                          t_forcerec *fr);
  61
  62 /* init_QMMMrec initializes the QMMM record. From
  63  * topology->atoms.atomname and topology->atoms.atomtype the atom
  64  * names and types are read; from inputrec->QMcharge
  65  * resp. inputrec->QMmult the nelecs and multiplicity are determined
  66  * and md->cQMMM gives numbers of the MM and QM atoms
  67  */
  68
  69 extern void update_QMMMrec(t_commrec *cr,
  70                            t_forcerec *fr,
  71                            rvec x[],
  72                            t_mdatoms *md,
  73                            matrix box,
  74                            gmx_localtop_t *top);
  75
  76 /* update_QMMMrec fills the MM stuff in QMMMrec. The MM atoms are
  77  * taken froom the neighbourlists of the QM atoms. In a QMMM run this
  78  * routine should be called at every step, since it updates the MM
  79  * elements of the t_QMMMrec struct.
  80  */
  81
  82 extern real calculate_QMMM(t_commrec *cr,
  83                            rvec x[], rvec f[],
  84                            t_forcerec *fr,
  85                            t_mdatoms *md);
  86
  87 /* QMMM computes the QM forces. This routine makes either function
  88  * calls to gmx QM routines (derived from MOPAC7 (semi-emp.) and MPQC
  89  * (ab initio)) or generates input files for an external QM package
  90  * (listed in QMMMrec.QMpackage). The binary of the QM package is
  91  * called by system().
  92  */
  93
  94 #ifdef __cplusplus
  95 }
  96 #endif
  97
  98 #endif  /* _QMMM_h */
  99