forked from lijiext/lammps
200 lines
6.8 KiB
C++
200 lines
6.8 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, 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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#ifndef LMP_FORCE_H
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#define LMP_FORCE_H
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#include "pointers.h"
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#include <stdio.h>
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#include <map>
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#include <string>
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namespace LAMMPS_NS {
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class Force : protected Pointers {
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public:
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double boltz; // Boltzmann constant (eng/degree-K)
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double hplanck; // Planck's constant (energy-time)
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double mvv2e; // conversion of mv^2 to energy
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double ftm2v; // conversion of ft/m to velocity
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double mv2d; // conversion of mass/volume to density
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double nktv2p; // conversion of NkT/V to pressure
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double qqr2e; // conversion of q^2/r to energy
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double qe2f; // conversion of qE to force
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double vxmu2f; // conversion of vx dynamic-visc to force
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double xxt2kmu; // conversion of xx/t to kinematic-visc
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double dielectric; // dielectric constant
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double qqrd2e; // q^2/r to energy w/ dielectric constant
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double e_mass; // electron mass
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double hhmrr2e; // conversion of (hbar)^2/(mr^2) to energy
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double mvh2r; // conversion of mv/hbar to distance
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// hbar = h/(2*pi)
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double angstrom; // 1 angstrom in native units
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double femtosecond; // 1 femtosecond in native units
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double qelectron; // 1 electron charge abs() in native units
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double qqr2e_lammps_real; // different versions of this constant
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double qqr2e_charmm_real; // used by new CHARMM pair styles
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int newton,newton_pair,newton_bond; // Newton's 3rd law settings
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class Pair *pair;
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char *pair_style;
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class Bond *bond;
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char *bond_style;
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class Angle *angle;
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char *angle_style;
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class Dihedral *dihedral;
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char *dihedral_style;
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class Improper *improper;
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char *improper_style;
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class KSpace *kspace;
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char *kspace_style;
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typedef Pair *(*PairCreator)(LAMMPS *);
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typedef Bond *(*BondCreator)(LAMMPS *);
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typedef Angle *(*AngleCreator)(LAMMPS *);
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typedef Dihedral *(*DihedralCreator)(LAMMPS *);
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typedef Improper *(*ImproperCreator)(LAMMPS *);
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typedef KSpace *(*KSpaceCreator)(LAMMPS *,int,char**);
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typedef std::map<std::string,PairCreator> PairCreatorMap;
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typedef std::map<std::string,BondCreator> BondCreatorMap;
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typedef std::map<std::string,AngleCreator> AngleCreatorMap;
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typedef std::map<std::string,DihedralCreator> DihedralCreatorMap;
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typedef std::map<std::string,ImproperCreator> ImproperCreatorMap;
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typedef std::map<std::string,KSpaceCreator> KSpaceCreatorMap;
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PairCreatorMap *pair_map;
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BondCreatorMap *bond_map;
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AngleCreatorMap *angle_map;
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DihedralCreatorMap *dihedral_map;
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ImproperCreatorMap *improper_map;
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KSpaceCreatorMap *kspace_map;
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// index [0] is not used in these arrays
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double special_lj[4]; // 1-2, 1-3, 1-4 prefactors for LJ
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double special_coul[4]; // 1-2, 1-3, 1-4 prefactors for Coulombics
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int special_angle; // 0 if defined angles are ignored
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// 1 if only weight 1,3 atoms if in an angle
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int special_dihedral; // 0 if defined dihedrals are ignored
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// 1 if only weight 1,4 atoms if in a dihedral
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int special_extra; // extra space for added bonds
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Force(class LAMMPS *);
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~Force();
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void init();
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void setup();
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void create_pair(const char *, int);
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class Pair *new_pair(const char *, int, int &);
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class Pair *pair_match(const char *, int, int nsub=0);
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char *pair_match_ptr(Pair *);
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void create_bond(const char *, int);
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class Bond *new_bond(const char *, int, int &);
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class Bond *bond_match(const char *);
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void create_angle(const char *, int);
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class Angle *new_angle(const char *, int, int &);
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class Angle *angle_match(const char *);
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void create_dihedral(const char *, int);
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class Dihedral *new_dihedral(const char *, int, int &);
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class Dihedral *dihedral_match(const char *);
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void create_improper(const char *, int);
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class Improper *new_improper(const char *, int, int &);
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class Improper *improper_match(const char *);
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void create_kspace(int, char **, int);
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class KSpace *new_kspace(int, char **, int, int &);
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class KSpace *kspace_match(const char *, int);
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void store_style(char *&, const char *, int);
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void set_special(int, char **);
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void bounds(const char *, int, char *, int, int &, int &, int nmin=1);
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void boundsbig(const char *, int, char *, bigint, bigint &, bigint &, bigint nmin=1);
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double numeric(const char *, int, char *);
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int inumeric(const char *, int, char *);
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bigint bnumeric(const char *, int, char *);
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tagint tnumeric(const char *, int, char *);
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FILE *open_potential(const char *);
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const char *potential_name(const char *);
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void potential_date(FILE *, const char *);
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bigint memory_usage();
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private:
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template <typename T> static Pair *pair_creator(LAMMPS *);
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template <typename T> static Bond *bond_creator(LAMMPS *);
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template <typename T> static Angle *angle_creator(LAMMPS *);
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template <typename T> static Dihedral *dihedral_creator(LAMMPS *);
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template <typename T> static Improper *improper_creator(LAMMPS *);
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template <typename T> static KSpace *kspace_creator(LAMMPS *, int, char **);
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};
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}
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#endif
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/* ERROR/WARNING messages:
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E: Unknown pair style
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The choice of pair style is unknown.
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E: Unknown bond style
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The choice of bond style is unknown.
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E: Unknown angle style
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The choice of angle style is unknown.
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E: Unknown dihedral style
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The choice of dihedral style is unknown.
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E: Unknown improper style
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The choice of improper style is unknown.
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E: Cannot yet use KSpace solver with grid with comm style tiled
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This is current restriction in LAMMPS.
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E: Unknown kspace style
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The choice of kspace style is unknown.
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Numeric index is out of bounds
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A command with an argument that specifies an integer or range of
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integers is using a value that is less than 1 or greater than the
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maximum allowed limit.
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*/
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