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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9795 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-04-23 22:53:30 +00:00
parent d8011903ba
commit 1eb48e25a6
3 changed files with 42 additions and 4 deletions
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16
src/pair_table.cpp
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@ -196,7 +196,7 @@ void PairTable::allocate()
void PairTable::settings(int narg, char **arg)
{
if (narg != 2) error->all(FLERR,"Illegal pair_style command");
if (narg < 2) error->all(FLERR,"Illegal pair_style command");
// new settings
@ -209,6 +209,20 @@ void PairTable::settings(int narg, char **arg)
tablength = force->inumeric(arg[1]);
if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries");
// optional keywords
// assert the tabulation is compatible with a specific long-range solver
int iarg = 2;
while (iarg < narg) {
if (strcmp(arg[iarg],"ewald") == 0) ewaldflag = 1;
else if (strcmp(arg[iarg],"pppm") == 0) pppmflag = 1;
else if (strcmp(arg[iarg],"msm") == 0) msmflag = 1;
else if (strcmp(arg[iarg],"dispersion") == 0) dispersionflag = 1;
else if (strcmp(arg[iarg],"tip4p") == 0) tip4pflag = 1;
else error->all(FLERR,"Illegal pair_style command");
iarg++;
}
// delete old tables, since cannot just change settings
for (int m = 0; m < ntables; m++) free_table(&tables[m]);