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fix_cmap.h
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Sun, Nov 17, 12:32

fix_cmap.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 FIX_CLASS
FixStyle(cmap,FixCMAP)
#else
#ifndef LMP_FIX_CMAP_H
#define LMP_FIX_CMAP_H
#include "fix.h"
namespace LAMMPS_NS {
class FixCMAP : public Fix {
public:
FixCMAP(class LAMMPS *, int, char **);
~FixCMAP();
int setmask();
void init();
void setup(int);
void setup_pre_neighbor();
void setup_pre_reverse(int, int);
void min_setup(int);
void pre_neighbor();
void pre_reverse(int, int);
void post_force(int);
void post_force_respa(int, int, int);
void min_post_force(int);
double compute_scalar();
void read_data_header(char *);
void read_data_section(char *, int, char *, tagint);
bigint read_data_skip_lines(char *);
void write_data_header(FILE *, int);
void write_data_section_size(int, int &, int &);
void write_data_section_pack(int, double **);
void write_data_section_keyword(int, FILE *);
void write_data_section(int, FILE *, int, double **, int);
void write_restart(FILE *);
void restart(char *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int size_restart(int);
int maxsize_restart();
void grow_arrays(int);
void copy_arrays(int, int, int);
void set_arrays(int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
double memory_usage();
private:
int nprocs,me;
int newton_bond,eflag_caller;
int ctype,nlevels_respa;
int ncrosstermtypes,crossterm_per_atom,maxcrossterm;
int ncrosstermlist;
bigint ncmap;
int **crosstermlist;
int nmax_previous;
int *num_crossterm;
int **crossterm_type;
tagint **crossterm_atom1,**crossterm_atom2,**crossterm_atom3;
tagint **crossterm_atom4,**crossterm_atom5;
double E,dEdPhi,dEdPsi;
double ecmap;
double fcmap[4],cij[4][4];
double *g_axis;
// CMAP grid points obtained from external file
double ***cmapgrid;
// partial derivatives and cross-derivatives of the grid data
double ***d1cmapgrid,***d2cmapgrid,***d12cmapgrid;
// read map grid data
void read_grid_map(char *);
// read in CMAP cross terms from LAMMPS data file
void read_cmap_data(int, char *);
// pre-compute the partial and cross-derivatives of map grid points
void set_map_derivatives(double **, double **, double **, double **);
// cubic spline interpolation functions for derivatives of map grid points
void spline(double *, double *, int);
void spl_interpolate(double, double *, double *, double &, double &);
// calculate dihedral angles
double dihedral_angle_atan2(double, double, double, double, double, double,
double, double, double, double);
// calculate bicubic interpolation coefficient matrix c_ij
void bc_coeff(double *, double *, double *, double *);
// perform bicubic interpolation at point of interest
void bc_interpol(double, double, int, int, double *, double *, double *,
double *);
};
}
#endif
#endif

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