ESPResSo 3.2.0-11-g9950804-git Extensible Simulation Package for Soft Matter Research
statistics_molecule.h
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00001 /*
00002   Copyright (C) 2010,2012,2013 The ESPResSo project
00004     Max-Planck-Institute for Polymer Research, Theory Group
00005
00006   This file is part of ESPResSo.
00007
00008   ESPResSo is free software: you can redistribute it and/or modify
00010   the Free Software Foundation, either version 3 of the License, or
00011   (at your option) any later version.
00012
00013   ESPResSo is distributed in the hope that it will be useful,
00014   but WITHOUT ANY WARRANTY; without even the implied warranty of
00015   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00016   GNU General Public License for more details.
00017
00018   You should have received a copy of the GNU General Public License
00019   along with this program.  If not, see <http://www.gnu.org/licenses/>.
00020 */
00021 #ifndef STATISTICS_MOLECULE_H
00022 #define STATISTICS_MOLECULE_H
00023 /** \file statistics_molecule.h
00024
00025     This file contains the code for statistics on the data using the
00026     molecule information set with analyse set, as it is described in
00027     the file \ref topology.h.
00028 */
00029
00030 #include "utils.h"
00031 #include "statistics.h"
00032 #include "topology.h"
00033
00034 /** Using the topology information stored in \ref topology::topology
00035     this routine foldes all particles belonging to a molecule such
00036     that the center of mass of the molecule is inside the simulation
00037     box.
00038
00039 @param coord is an array specifying the full coordinates of all
00040 particles.  Particles must be stored in particle ID order in this
00041 array. @param shift is a vector specifying a shift for the entire
00042 system coordinates that is applied prior to folding: This is used for
00043 visualization purposes.
00044
00045 */
00046 int analyze_fold_molecules(float *coord, double shift[3]);
00047
00048 /* calculate the center of mass of a molecule */
00049 void calc_mol_center_of_mass(Molecule mol, double com[3]);
00050
00051 /* calculate the center of mass of a molecule as above but uses mass of the particles*/
00052 void mol_center_of_mass_(Molecule mol, double com[3]);
00053
00054 #endif