166 lines
4.0 KiB
C++
166 lines
4.0 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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// clang-format off
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FixStyle(cmap,FixCMAP);
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// clang-format on
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#else
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#ifndef LMP_FIX_CMAP_H
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#define LMP_FIX_CMAP_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixCMAP : public Fix {
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public:
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FixCMAP(class LAMMPS *, int, char **);
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~FixCMAP();
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int setmask();
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void init();
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void setup(int);
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void setup_pre_neighbor();
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void setup_pre_reverse(int, int);
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void min_setup(int);
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void pre_neighbor();
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void pre_reverse(int, int);
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void post_force(int);
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void post_force_respa(int, int, int);
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void min_post_force(int);
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double compute_scalar();
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void read_data_header(char *);
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void read_data_section(char *, int, char *, tagint);
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bigint read_data_skip_lines(char *);
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void write_data_header(FILE *, int);
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void write_data_section_size(int, int &, int &);
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void write_data_section_pack(int, double **);
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void write_data_section_keyword(int, FILE *);
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void write_data_section(int, FILE *, int, double **, int);
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void write_restart(FILE *);
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void restart(char *);
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int pack_restart(int, double *);
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void unpack_restart(int, int);
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int size_restart(int);
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int maxsize_restart();
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void grow_arrays(int);
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void copy_arrays(int, int, int);
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void set_arrays(int);
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int pack_exchange(int, double *);
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int unpack_exchange(int, double *);
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double memory_usage();
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private:
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int nprocs, me;
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int newton_bond, eflag_caller;
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int ctype, ilevel_respa;
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int ncrosstermtypes, crossterm_per_atom, maxcrossterm;
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int ncrosstermlist;
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bigint ncmap;
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int **crosstermlist;
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int nmax_previous;
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int *num_crossterm;
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int **crossterm_type;
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tagint **crossterm_atom1, **crossterm_atom2, **crossterm_atom3;
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tagint **crossterm_atom4, **crossterm_atom5;
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double E, dEdPhi, dEdPsi;
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double ecmap;
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double fcmap[4], cij[4][4];
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double *g_axis;
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// CMAP grid points obtained from external file
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double ***cmapgrid;
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// partial derivatives and cross-derivatives of the grid data
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double ***d1cmapgrid, ***d2cmapgrid, ***d12cmapgrid;
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// read map grid data
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void read_grid_map(char *);
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// read in CMAP cross terms from LAMMPS data file
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void read_cmap_data(int, char *);
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// pre-compute the partial and cross-derivatives of map grid points
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void set_map_derivatives(double **, double **, double **, double **);
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// cubic spline interpolation functions for derivatives of map grid points
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void spline(double *, double *, int);
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void spl_interpolate(double, double *, double *, double &, double &);
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// calculate dihedral angles
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double dihedral_angle_atan2(double, double, double, double, double, double, double, double,
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double, double);
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// calculate bicubic interpolation coefficient matrix c_ij
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void bc_coeff(double *, double *, double *, double *);
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// perform bicubic interpolation at point of interest
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void bc_interpol(double, double, int, int, double *, double *, double *, double *);
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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UNDOCUMENTED
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E: CMAP atoms %d %d %d %d %d missing on proc %d at step %ld
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UNDOCUMENTED
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E: Invalid CMAP crossterm_type
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UNDOCUMENTED
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E: Cannot open fix cmap file %s
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UNDOCUMENTED
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E: CMAP: atan2 function cannot take 2 zero arguments
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UNDOCUMENTED
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E: Invalid read data header line for fix cmap
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UNDOCUMENTED
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E: Incorrect %s format in data file
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UNDOCUMENTED
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E: Too many CMAP crossterms for one atom
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UNDOCUMENTED
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*/
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