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pair_lj_cut_coul_long_tip4p_opt.h
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Thu, Jul 4, 06:00

pair_lj_cut_coul_long_tip4p_opt.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(lj/cut/coul/long/tip4p/opt,PairLJCutCoulLongTIP4POpt)
#else
#ifndef LMP_PAIR_LJ_CUT_COUL_LONG_TIP4P_OPT_H
#define LMP_PAIR_LJ_CUT_COUL_LONG_TIP4P_OPT_H
#include "pair_lj_cut_coul_long_tip4p.h"
namespace LAMMPS_NS {
class PairLJCutCoulLongTIP4POpt : public PairLJCutCoulLongTIP4P {
public:
PairLJCutCoulLongTIP4POpt(class LAMMPS *);
virtual ~PairLJCutCoulLongTIP4POpt();
virtual void compute(int, int);
virtual double memory_usage();
protected:
// this is to cache m-shift corrected positions.
int maxmpos; // size of the following arrays
int *h1idx, *h2idx; // local index of hydrogen atoms
double **mpos; // coordinates corrected for m-shift.
void find_M_permissive(int, int &, int &, double *);
template < const int, const int, const int, const int, const int >
void eval();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: TIP4P hydrogen is missing
The TIP4P pairwise computation failed to find the correct H atom
within a water molecule.
*/

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