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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6284 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-06-01 16:06:03 +00:00
parent 889ad4ff5f
commit c6e377ff9a
2 changed files with 15 additions and 6 deletions
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8
src/MOLECULE/angle_hybrid.cpp
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@ -241,15 +241,17 @@ void AngleHybrid::coeff(int narg, char **arg)
force->bounds(arg[0],atom->nangletypes,ilo,ihi);
// 2nd arg = angle sub-style name
// allow for "none" as valid sub-style name
// allow for "none" or "skip" as valid sub-style name
int m;
for (m = 0; m < nstyles; m++)
if (strcmp(arg[1],keywords[m]) == 0) break;
int none = 0;
int skip = 0;
if (m == nstyles) {
if (strcmp(arg[1],"none") == 0) none = 1;
else if (strcmp(arg[1],"skip") == 0) none = skip = 1;
else error->all("Angle coeff for hybrid has invalid style");
}
@ -263,10 +265,12 @@ void AngleHybrid::coeff(int narg, char **arg)
if (!none) styles[m]->coeff(narg-1,&arg[1]);
// set setflag and which type maps to which sub-style
// if sub-style is skip: auxiliary class2 setting in data file so ignore
// if sub-style is none: set hybrid setflag, wipe out map
for (int i = ilo; i <= ihi; i++) {
if (none) {
if (skip) continue;
else if (none) {
setflag[i] = 1;
map[i] = -1;
} else {

13
src/MOLECULE/dihedral_hybrid.cpp
View File

@ -168,7 +168,8 @@ void DihedralHybrid::settings(int narg, char **arg)
for (int m = 0; m < nstyles; m++) {
for (int i = 0; i < m; i++)
if (strcmp(arg[m],arg[i]) == 0)
error->all("Dihedral style hybrid cannot use same dihedral style twice");
error->all("Dihedral style hybrid cannot use "
"same dihedral style twice");
if (strcmp(arg[m],"hybrid") == 0)
error->all("Dihedral style hybrid cannot have hybrid as an argument");
if (strcmp(arg[m],"none") == 0)
@ -191,15 +192,17 @@ void DihedralHybrid::coeff(int narg, char **arg)
force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi);
// 2nd arg = dihedral sub-style name
// allow for "none" as valid sub-style name
// allow for "none" or "skip" as valid sub-style name
int m;
for (m = 0; m < nstyles; m++)
if (strcmp(arg[1],keywords[m]) == 0) break;
int none = 0;
int skip = 0;
if (m == nstyles) {
if (strcmp(arg[1],"none") == 0) none = 1;
else if (strcmp(arg[1],"skip") == 0) none = skip = 1;
else error->all("Dihedral coeff for hybrid has invalid style");
}
@ -213,10 +216,12 @@ void DihedralHybrid::coeff(int narg, char **arg)
if (!none) styles[m]->coeff(narg-1,&arg[1]);
// set setflag and which type maps to which sub-style
// if sub-style is none: set hybrid setflag, wipe out map
// if sub-style is skip: auxiliary class2 setting in data file so ignore
// if sub-style is none and not skip: set hybrid setflag, wipe out map
for (int i = ilo; i <= ihi; i++) {
if (none) {
if (skip) continue;
else if (none) {
setflag[i] = 1;
map[i] = -1;
} else {