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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2286 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-12-04 19:47:29 +00:00
parent 269d3adc10
commit 71fbecea76
5 changed files with 208 additions and 16 deletions
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49
src/force.cpp
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@ -55,6 +55,7 @@ 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;
dielectric = 1.0;
@ -352,31 +353,53 @@ void Force::set_special(int narg, char **arg)
{
if (narg == 0) error->all("Illegal special_bonds command");
if (narg == 1 && strcmp(arg[0],"charmm") == 0) {
if (strcmp(arg[0],"charmm") == 0) {
if (narg != 1) error->all("Illegal special_bonds command");
special_lj[1] = 0.0;
special_lj[2] = 0.0;
special_lj[3] = 0.0;
special_coul[1] = 0.0;
special_coul[2] = 0.0;
special_coul[3] = 0.0;
} else if (narg == 1 && strcmp(arg[0],"amber") == 0) {
special_dihedral = 0;
return;
}
if (strcmp(arg[0],"amber") == 0) {
if (narg != 1) error->all("Illegal special_bonds command");
special_lj[1] = 0.0;
special_lj[2] = 0.0;
special_lj[3] = 0.5;
special_coul[1] = 0.0;
special_coul[2] = 0.0;
special_coul[3] = 5.0/6.0;
} else if (narg == 3) {
special_lj[1] = special_coul[1] = atof(arg[0]);
special_lj[2] = special_coul[2] = atof(arg[1]);
special_lj[3] = special_coul[3] = atof(arg[2]);
} else if (narg == 6) {
special_lj[1] = atof(arg[0]);
special_lj[2] = atof(arg[1]);
special_lj[3] = atof(arg[2]);
special_coul[1] = atof(arg[3]);
special_coul[2] = atof(arg[4]);
special_coul[3] = atof(arg[5]);
special_dihedral = 0;
return;
}
int iarg;
if (strcmp(arg[0],"dihedral") == 0) {
special_dihedral = 1;
iarg = 1;
} else if (strcmp(arg[0],"explicit") == 0) {
special_dihedral = 0;
iarg = 1;
} else {
special_dihedral = 0;
iarg = 0;
}
if (narg-iarg == 3) {
special_lj[1] = special_coul[1] = atof(arg[iarg+0]);
special_lj[2] = special_coul[2] = atof(arg[iarg+1]);
special_lj[3] = special_coul[3] = atof(arg[iarg+2]);
} else if (narg-iarg == 6) {
special_lj[1] = atof(arg[iarg+0]);
special_lj[2] = atof(arg[iarg+1]);
special_lj[3] = atof(arg[iarg+2]);
special_coul[1] = atof(arg[iarg+3]);
special_coul[2] = atof(arg[iarg+4]);
special_coul[3] = atof(arg[iarg+5]);
} else error->all("Illegal special_bonds command");
}