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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@254 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-01-30 00:22:05 +00:00
parent 9cdbeaf9f2
commit 209f169cbc
414 changed files with 6935 additions and 10462 deletions
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42
src/force.h
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@ -1,7 +1,7 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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
@ -14,18 +14,11 @@
#ifndef FORCE_H
#define FORCE_H
#include "lammps.h"
#include "pointers.h"
class Pair;
class Bond;
class Angle;
class Dihedral;
class Improper;
class KSpace;
class Temperature;
class Pressure;
namespace LAMMPS_NS {
class Force : public LAMMPS {
class Force : protected Pointers {
public:
double boltz; // Boltzmann constant (eng/degree-K)
double mvv2e; // conversion of mv^2 to energy
@ -39,34 +32,28 @@ class Force : public LAMMPS {
int dimension; // 2 = 2d, 3 = 3d
int newton,newton_pair,newton_bond; // Newton's 3rd law settings
Pair *pair;
class Pair *pair;
char *pair_style;
Bond *bond;
class Bond *bond;
char *bond_style;
Angle *angle;
class Angle *angle;
char *angle_style;
Dihedral *dihedral;
class Dihedral *dihedral;
char *dihedral_style;
Improper *improper;
class Improper *improper;
char *improper_style;
KSpace *kspace;
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 ntemp; // # of defined Temperatures
int maxtemp; // max number list can hold
Temperature **templist; // list of defined Temperatures
Pressure *pressure; // single defined Pressure
Force();
Force(class LAMMPS *);
~Force();
void init();
@ -90,11 +77,10 @@ class Force : public LAMMPS {
void create_kspace(int, char **);
void set_special(int, char **);
void add_temp(int, char **, int);
Temperature *find_temp(char *);
void modify_temp(int, char **);
void bounds(char *, int, int &, int &);
int memory_usage();
};
}
#endif