src/gromacs/pbcutil/pbcmethods.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2019, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 #ifndef GMX_PBCUTIL_PBCMETHODS_H
  36 #define GMX_PBCUTIL_PBCMETHODS_H
  37
  38 struct t_topology;
  39 struct t_block;
  40 struct t_atom;
  41
  42 #include "gmxpre.h"
  43
  44 #include "gromacs/math/vec.h"
  45
  46 enum {
  47     euSel, euRect, euTric, euCompact, euNR
  48 };
  49
  50 void calc_pbc_cluster(int ecenter, int nrefat, t_topology *top, int ePBC,
  51                       rvec x[], const int index[], matrix box);
  52
  53
  54 void put_molecule_com_in_box(int unitcell_enum, int ecenter,
  55                              t_block *mols,
  56                              int natoms, t_atom atom[],
  57                              int ePBC, matrix box, rvec x[]);
  58
  59 void put_residue_com_in_box(int unitcell_enum, int ecenter,
  60                             int natoms, t_atom atom[],
  61                             int ePBC, matrix box, rvec x[]);
  62
  63 void center_x(int ecenter, rvec x[], matrix box, int n, int nc, const int ci[]);
  64
  65 #endif