include/types/qmmmrec.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2008, The GROMACS development team,
   6  * check out http://www.gromacs.org for more information.
   7  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   8  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
   9  * others, as listed in the AUTHORS file in the top-level source
  10  * directory and at http://www.gromacs.org.
  11  *
  12  * GROMACS is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU Lesser General Public License
  14  * as published by the Free Software Foundation; either version 2.1
  15  * of the License, or (at your option) any later version.
  16  *
  17  * GROMACS is distributed in the hope that it will be useful,
  18  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  19  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  20  * Lesser General Public License for more details.
  21  *
  22  * You should have received a copy of the GNU Lesser General Public
  23  * License along with GROMACS; if not, see
  24  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  25  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  26  *
  27  * If you want to redistribute modifications to GROMACS, please
  28  * consider that scientific software is very special. Version
  29  * control is crucial - bugs must be traceable. We will be happy to
  30  * consider code for inclusion in the official distribution, but
  31  * derived work must not be called official GROMACS. Details are found
  32  * in the README & COPYING files - if they are missing, get the
  33  * official version at http://www.gromacs.org.
  34  *
  35  * To help us fund GROMACS development, we humbly ask that you cite
  36  * the research papers on the package. Check out http://www.gromacs.org.
  37  */
  38
  39
  40 #include "simple.h"
  41
  42 #ifdef __cplusplus
  43 extern "C" {
  44 #endif
  45
  46 typedef struct {
  47     int                nrQMatoms;      /* total nr of QM atoms              */
  48     rvec              *xQM;            /* shifted to center of box          */
  49     int               *indexQM;        /* atom i = atom indexQM[i] in mdrun */
  50     int               *atomicnumberQM; /* atomic numbers of QM atoms        */
  51     real              *QMcharges;      /* atomic charges of QM atoms(ONIOM) */
  52     int               *shiftQM;
  53     int                QMcharge;       /* charge of the QM system           */
  54     int                multiplicity;   /* multipicity (no of unpaired eln)  */
  55     int                QMmethod;       /* see enums.h for all methods       */
  56     int                QMbasis;        /* see enums.h for all bases         */
  57     int                nelectrons;     /* total number of elecs in QM region*/
  58     gmx_bool           bTS;            /* Optimize a TS, only steep, no md  */
  59     gmx_bool           bOPT;           /* Optimize QM subsys, only steep, no md  */
  60     gmx_bool          *frontatoms;     /* qm atoms on the QM side of a QM-MM bond */
  61     /* Gaussian specific stuff */
  62     int                nQMcpus;        /* no. of CPUs used for the QM calc. */
  63     int                QMmem;          /* memory for the gaussian calc.     */
  64     int                accuracy;       /* convergence criterium (E(-x))     */
  65     gmx_bool           cpmcscf;        /* using cpmcscf(l1003)*/
  66     char              *gauss_dir;
  67     char              *gauss_exe;
  68     char              *devel_dir;
  69     char              *orca_basename; /* basename for I/O with orca        */
  70     char              *orca_dir;      /* directory for ORCA                */
  71     real              *c6;
  72     real              *c12;
  73     /* Surface hopping stuff */
  74     gmx_bool           bSH;     /* surface hopping (diabatic only)   */
  75     real               SAon;    /* at which energy gap the SA starts */
  76     real               SAoff;   /* at which energy gap the SA stops  */
  77     int                SAsteps; /* stepwise switchinng on the SA     */
  78     int                SAstep;  /* current state of SA               */
  79     int                CIdim;
  80     real              *CIvec1;
  81     real              *CIvec2;
  82     real              *CIvec1old;
  83     real              *CIvec2old;
  84     ivec               SHbasis;
  85     int                CASelectrons;
  86     int                CASorbitals;
  87 } t_QMrec;
  88
  89 typedef struct {
  90     int            nrMMatoms;   /* nr of MM atoms, updated every step*/
  91     rvec          *xMM;         /* shifted to center of box          */
  92     int           *indexMM;     /* atom i = atom indexMM[I] in mdrun */
  93     real          *MMcharges;   /* MM point charges in std QMMM calc.*/
  94     int           *shiftMM;
  95     int           *MMatomtype;  /* only important for semi-emp.      */
  96     real           scalefactor;
  97     /* gaussian specific stuff */
  98     real          *c6;
  99     real          *c12;
 100 } t_MMrec;
 101
 102
 103 typedef struct {
 104     int             QMMMscheme; /* ONIOM (multi-layer) or normal          */
 105     int             nrQMlayers; /* number of QM layers (total layers +1 (MM)) */
 106     t_QMrec       **qm;         /* atoms and run params for each QM group */
 107     t_MMrec        *mm;         /* there can only be one MM subsystem !   */
 108 } t_QMMMrec;
 109
 110 #ifdef __cplusplus
 111 }
 112 #endif