/usr/include/liggghts/force.h is in libliggghts-dev 3.3.1+repack1-1ubuntu3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 | /* ----------------------------------------------------------------------
This is the
██╗ ██╗ ██████╗ ██████╗ ██████╗ ██╗ ██╗████████╗███████╗
██║ ██║██╔════╝ ██╔════╝ ██╔════╝ ██║ ██║╚══██╔══╝██╔════╝
██║ ██║██║ ███╗██║ ███╗██║ ███╗███████║ ██║ ███████╗
██║ ██║██║ ██║██║ ██║██║ ██║██╔══██║ ██║ ╚════██║
███████╗██║╚██████╔╝╚██████╔╝╚██████╔╝██║ ██║ ██║ ███████║
╚══════╝╚═╝ ╚═════╝ ╚═════╝ ╚═════╝ ╚═╝ ╚═╝ ╚═╝ ╚══════╝®
DEM simulation engine, released by
DCS Computing Gmbh, Linz, Austria
http://www.dcs-computing.com, office@dcs-computing.com
LIGGGHTS® is part of CFDEM®project:
http://www.liggghts.com | http://www.cfdem.com
Core developer and main author:
Christoph Kloss, christoph.kloss@dcs-computing.com
LIGGGHTS® is open-source, distributed under the terms of the GNU Public
License, version 2 or later. It is distributed in the hope that it will
be useful, but WITHOUT ANY WARRANTY; without even the implied warranty
of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have
received a copy of the GNU General Public License along with LIGGGHTS®.
If not, see http://www.gnu.org/licenses . See also top-level README
and LICENSE files.
LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH,
the producer of the LIGGGHTS® software and the CFDEM®coupling software
See http://www.cfdem.com/terms-trademark-policy for details.
-------------------------------------------------------------------------
Contributing author and copyright for this file:
This file is from LAMMPS, but has been modified. Copyright for
modification:
Copyright 2012- DCS Computing GmbH, Linz
Copyright 2009-2012 JKU Linz
Copyright of original file:
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.
------------------------------------------------------------------------- */
#ifndef LMP_FORCE_H
#define LMP_FORCE_H
#include "pointers.h"
#include "property_registry.h"
#include <map>
#include <string>
namespace LAMMPS_NS {
class Force : protected Pointers {
friend class Coarsegraining;
friend class StiffnessScaling;
public:
double boltz; // Boltzmann constant (eng/degree-K)
double hplanck; // Planck's constant (energy-time)
double mvv2e; // conversion of mv^2 to energy
double ftm2v; // conversion of ft/m to velocity
double mv2d; // conversion of mass/volume to density
double nktv2p; // conversion of NkT/V to pressure
double qqr2e; // conversion of q^2/r to energy
double qe2f; // conversion of qE to force
double vxmu2f; // conversion of vx dynamic-visc to force
double xxt2kmu; // conversion of xx/t to kinematic-visc
double dielectric; // dielectric constant
double qqrd2e; // q^2/r to energy w/ dielectric constant
double e_mass; // electron mass
double hhmrr2e; // conversion of (hbar)^2/(mr^2) to energy
double mvh2r; // conversion of mv/hbar to distance
// hbar = h/(2*pi)
double angstrom; // 1 angstrom in native units
double femtosecond; // 1 femtosecond in native units
double qelectron; // 1 electron charge abs() in native units
int newton,newton_pair,newton_bond; // Newton's 3rd law settings
class Pair *pair;
char *pair_style;
typedef Pair *(*PairCreator)(LAMMPS *);
std::map<std::string,PairCreator> *pair_map;
class Bond *bond;
char *bond_style;
class Angle *angle;
char *angle_style;
class Dihedral *dihedral;
char *dihedral_style;
class Improper *improper;
char *improper_style;
class KSpace *kspace;
char *kspace_style;
// index [0] is not used in these arrays
double special_lj[4]; // 1-2, 1-3, 1-4 prefactors for LJ
double special_coul[4]; // 1-2, 1-3, 1-4 prefactors for Coulombics
int special_angle; // 0 if defined angles are ignored
// 1 if only weight 1,3 atoms if in an angle
int special_dihedral; // 0 if defined dihedrals are ignored
// 1 if only weight 1,4 atoms if in a dihedral
int special_extra; // extra space for added bonds
Force(class LAMMPS *);
~Force();
void init();
void create_pair(const char *, const char *suffix = NULL);
void create_pair_from_restart(FILE* fp,const char *, const char *suffix = NULL);
class Pair *new_pair(const char *, const char *, int &);
class Pair *new_pair_from_restart(FILE* fp, const char *, const char *, int &);
class Pair *pair_match(const char *, int);
void create_bond(const char *, const char *suffix = NULL);
class Bond *new_bond(const char *, const char *, int &);
class Bond *bond_match(const char *);
void create_angle(const char *, const char *suffix = NULL);
class Angle *new_angle(const char *, const char *, int &);
void create_dihedral(const char *, const char *suffix = NULL);
class Dihedral *new_dihedral(const char *, const char *, int &);
void create_improper(const char *, const char *suffix = NULL);
class Improper *new_improper(const char *, const char *, int &);
void create_kspace(int, char **, const char *suffix = NULL);
class KSpace *new_kspace(int, char **, const char *, int &);
class KSpace *kspace_match(const char *, int);
void set_special(int, char **);
void bounds(char *, int, int &, int &, int nmin=1);
double numeric(const char *, int, char *);
int inumeric(const char *, int, char *);
bigint memory_usage();
inline double cg()
{ return coarsegraining; }
inline bool cg_active()
{ return (cg() > 1.); }
inline bool error_cg()
{ return error_coarsegraining; }
PropertyRegistry registry;
private:
template <typename T> static Pair *pair_creator(LAMMPS *);
double coarsegraining;
bool error_coarsegraining;
};
}
#endif
/* ERROR/WARNING messages:
E: Invalid pair style
The choice of pair style is unknown.
E: Invalid bond style
The choice of bond style is unknown.
E: Invalid angle style
The choice of angle style is unknown.
E: Invalid dihedral style
The choice of dihedral style is unknown.
E: Invalid improper style
The choice of improper style is unknown.
E: Invalid kspace style
The choice of kspace style is unknown.
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: Numeric index is out of bounds
A command with an argument that specifies an integer or range of
integers is using a value that is less than 1 or greater than the
maximum allowed limit.
U: Expected floating point parameter in input script or data file
The quantity being read is an integer on non-numeric value.
U: Expected integer parameter in input script or data file
The quantity being read is a floating point or non-numeric value.
*/
|