include/chargegroup.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) 2001-2004, 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 #ifndef _chargegroup_h
  40 #define _chargegroup_h
  41 #include "visibility.h"
  42 #include "sysstuff.h"
  43 #include "typedefs.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 GMX_LIBGMX_EXPORT
  50 void calc_chargegroup_radii(const gmx_mtop_t *mtop, rvec *x,
  51                             real *rvdw1, real *rvdw2,
  52                             real *rcoul1, real *rcoul2);
  53 /* This routine calculates the two largest charge group radii in x,
  54  * separately for VdW and Coulomb interactions.
  55  */
  56
  57 GMX_LIBGMX_EXPORT
  58 void calc_cgcm(FILE *log, int cg0, int cg1, t_block *cgs,
  59                rvec pos[], rvec cg_cm[]);
  60 /* Routine to compute centers of geometry of charge groups. No periodicity
  61  * is used.
  62  */
  63
  64 GMX_LIBGMX_EXPORT
  65 void put_charge_groups_in_box (FILE *log, int cg0, int cg1,
  66                                int ePBC, matrix box, t_block *cgs,
  67                                rvec pos[],
  68                                rvec cg_cm[]);
  69 /* This routine puts charge groups in the periodic box, keeping them
  70  * together.
  71  */
  72
  73 #ifdef __cplusplus
  74 }
  75 #endif
  76
  77 #endif  /* _chargegroup_h */