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pair_ufm_rw.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, [email protected]
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Based on pair_tip4p_cut.ccp/h by Pavel Elkind (Gothenburg University)
Contributing author:
Rodolfo Paula Leite (Unicamp/Brazil) - [email protected]
Maurice de Koning (Unicamp/Brazil) - [email protected]
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(ufm/rw,PairUFMRW)
#else
#ifndef LMP_PAIR_UFMRW_H
#define LMP_PAIR_UFMRW_H
#include "pair.h"
namespace LAMMPS_NS {
class PairUFMRW : public Pair {
public:
PairUFMRW(class LAMMPS *);
virtual ~PairUFMRW();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
virtual void write_restart_settings(FILE *);
virtual void read_restart_settings(FILE *);
double memory_usage();
void *extract(const char *, int &);
protected:
double cut_com_global;
double cut_com,cut_comsq;
int typeH,typeO; // atom types of UF/Rw water H and O atoms
double epsilon,sigma; // energy and distance scales for UF/Rw
double uf1,uf2,uf3,uf4; // UFM parameters
double **scale;
double **fscale; // scale parameter used to perform TI
int nmax; // info on molecule's center-of-mass
int **hneigh; // 0,1 = indices of 2 H associated with O
// 2 = 0 if site loc not yet computed, 1 if yes
double **com; // locations of the molecule center-of-mass
void allocate();
void compute_com(double *, double *, double *, double *);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: UF/Rw hydrogen is missing
The UF/Rw pairwise computation failed to find the correct H atom
within a water molecule.
E: UF/Rw hydrogen has incorrect atom type
The UF/Rw pairwise computation found an H atom whose type does not
agree with the specified H type.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style ufm/rw requires atom IDs
This is a requirement to use this potential.
E: Pair style ufm/rw requires newton pair on
See the newton command. This is a restriction to use this potential.
E: Pair style ufm/rw requires atom attribute q
The atom style defined does not have this attribute.
E: Must use a bond style with UF/Rw potential
UF/Rw potentials assume bond lengths in water are constrained
by a fix shake command.
E: Must use an angle style with UF/Rw potential
UF/Rw potentials assume angles in water are constrained by a fix shake
command.
*/