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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
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24
src/force.cpp
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@ -5,7 +5,7 @@
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
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -188,20 +188,20 @@ Pair *Force::pair_match(const char *word, int exact)
count = 0;
for (int i = 0; i < hybrid->nstyles; i++)
if ((exact && strcmp(hybrid->keywords[i],word) == 0) ||
(!exact && strstr(hybrid->keywords[i],word))) {
iwhich = i;
count++;
(!exact && strstr(hybrid->keywords[i],word))) {
iwhich = i;
count++;
}
if (count == 1) return hybrid->styles[iwhich];
} else if (strstr(pair_style,"hybrid")) {
PairHybrid *hybrid = (PairHybrid *) pair;
count = 0;
for (int i = 0; i < hybrid->nstyles; i++)
if ((exact && strcmp(hybrid->keywords[i],word) == 0) ||
(!exact && strstr(hybrid->keywords[i],word))) {
iwhich = i;
count++;
(!exact && strstr(hybrid->keywords[i],word))) {
iwhich = i;
count++;
}
if (count == 1) return hybrid->styles[iwhich];
}
@ -469,7 +469,7 @@ Improper *Force::new_improper(const char *style, const char *suffix, int &sflag)
}
/* ----------------------------------------------------------------------
new kspace style
new kspace style
------------------------------------------------------------------------- */
void Force::create_kspace(int narg, char **arg, const char *suffix)
@ -544,7 +544,7 @@ KSpace *Force::kspace_match(const char *word, int exact)
}
/* ----------------------------------------------------------------------
set special bond values
set special bond values
------------------------------------------------------------------------- */
void Force::set_special(int narg, char **arg)
@ -628,7 +628,7 @@ void Force::set_special(int narg, char **arg)
for (int i = 1; i <= 3; i++)
if (special_lj[i] < 0.0 || special_lj[i] > 1.0 ||
special_coul[i] < 0.0 || special_coul[i] > 1.0)
special_coul[i] < 0.0 || special_coul[i] > 1.0)
error->all(FLERR,"Illegal special_bonds command");
if (special_extra < 0) error->all(FLERR,"Illegal special_bonds command");
@ -680,7 +680,7 @@ double Force::numeric(char *str)
if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue;
if (str[i] == 'e' || str[i] == 'E') continue;
error->all(FLERR,"Expected floating point parameter in "
"input script or data file");
"input script or data file");
}
return atof(str);