101 lines
3.7 KiB
C++
101 lines
3.7 KiB
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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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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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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// 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 create_pair(const char *, const char *suffix = NULL);
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class Pair *new_pair(const char *, const char *, int &);
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class Pair *pair_match(const char *, int);
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void create_bond(const char *, const char *suffix = NULL);
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class Bond *new_bond(const char *, const char *, int &);
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class Bond *bond_match(const char *);
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void create_angle(const char *, const char *suffix = NULL);
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class Angle *new_angle(const char *, const char *, int &);
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void create_dihedral(const char *, const char *suffix = NULL);
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class Dihedral *new_dihedral(const char *, const char *, int &);
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void create_improper(const char *, const char *suffix = NULL);
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class Improper *new_improper(const char *, const char *, int &);
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void create_kspace(int, char **);
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void set_special(int, char **);
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void bounds(char *, int, int &, int &);
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double numeric(char *);
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int inumeric(char *);
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bigint memory_usage();
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};
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}
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#endif
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