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make compatible with CLASS2

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This commit is contained in:
Axel Kohlmeyer
2021-08-02 15:23:16 -04:00
parent 45858be1b6
commit 8aa39a6c40
2 changed files with 15 additions and 1 deletions
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10
src/dihedral_hybrid.cpp
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@ -286,6 +286,16 @@ void DihedralHybrid::coeff(int narg, char **arg)
if (m == nstyles) {
if (strcmp(arg[1],"none") == 0) none = 1;
else if (strcmp(arg[1],"skip") == 0) none = skip = 1;
else if (strcmp(arg[1],"mbt") == 0)
error->all(FLERR,"MiddleBondTorsion coeff for hybrid dihedral has invalid format");
else if (strcmp(arg[1],"ebt") == 0)
error->all(FLERR,"EndBondTorsion coeff for hybrid dihedral has invalid format");
else if (strcmp(arg[1],"at") == 0)
error->all(FLERR,"AngleTorsion coeff for hybrid dihedral has invalid format");
else if (strcmp(arg[1],"aat") == 0)
error->all(FLERR,"AngleAngleTorsion coeff for hybrid dihedral has invalid format");
else if (strcmp(arg[1],"bb13") == 0)
error->all(FLERR,"BondBond13 coeff for hybrid dihedral has invalid format");
else error->all(FLERR,"Dihedral coeff for hybrid has invalid style");
}

6
src/improper_hybrid.cpp
View File

@ -283,15 +283,19 @@ void ImproperHybrid::coeff(int narg, char **arg)
utils::bounds(FLERR,arg[0],1,atom->nimpropertypes,ilo,ihi,error);
// 2nd arg = improper 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 if (strcmp(arg[1],"aa") == 0)
error->all(FLERR,"AngleAngle coeff for hybrid improper has invalid format");
else error->all(FLERR,"Improper coeff for hybrid has invalid style");
}