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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4433 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-08-04 15:10:00 +00:00
parent 826caf694b
commit 27e8888127
5 changed files with 181 additions and 2 deletions
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8
src/force.cpp
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@ -48,7 +48,7 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
special_lj[1] = special_lj[2] = special_lj[3] = 0.0;
special_coul[1] = special_coul[2] = special_coul[3] = 0.0;
special_dihedral = 0;
special_angle = special_dihedral = 0;
special_extra = 0;
dielectric = 1.0;
@ -415,6 +415,12 @@ void Force::set_special(int narg, char **arg)
special_coul[2] = atof(arg[iarg+2]);
special_coul[3] = atof(arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg],"angle") == 0) {
if (iarg+2 > narg) error->all("Illegal special_bonds command");
if (strcmp(arg[iarg+1],"no") == 0) special_angle = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) special_angle = 1;
else error->all("Illegal special_bonds command");
iarg += 2;
} else if (strcmp(arg[iarg],"dihedral") == 0) {
if (iarg+2 > narg) error->all("Illegal special_bonds command");
if (strcmp(arg[iarg+1],"no") == 0) special_dihedral = 0;