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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9232 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-01-05 00:10:52 +00:00
parent 0921544c24
commit c183aa6644
2 changed files with 13 additions and 0 deletions
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12
src/pair_lj_expand.cpp
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@ -14,6 +14,7 @@
#include "math.h"
#include "stdio.h"
#include "stdlib.h"
#include "string.h"
#include "pair_lj_expand.h"
#include "atom.h"
#include "comm.h"
@ -390,3 +391,14 @@ double PairLJExpand::single(int i, int j, int itype, int jtype, double rsq,
offset[itype][jtype];
return factor_lj*philj;
}
/* ---------------------------------------------------------------------- */
void *PairLJExpand::extract(const char *str, int &dim)
{
dim = 2;
if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
if (strcmp(str,"sigma") == 0) return (void *) sigma;
if (strcmp(str,"delta") == 0) return (void *) shift;
return NULL;
}

1
src/pair_lj_expand.h
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@ -38,6 +38,7 @@ class PairLJExpand : public Pair {
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &);
void *extract(const char *, int &);
protected:
double cut_global;