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UB testing

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This commit is contained in:
Steve Plimpton
2022-03-08 15:37:16 -07:00
parent 095ddbd370
commit 844ea0ab8e
5 changed files with 9787 additions and 14 deletions
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8
src/read_data.cpp
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@ -658,6 +658,13 @@ void ReadData::command(int narg, char **arg)
error->all(FLERR,"Must define angle_style before BondAngle Coeffs");
if (firstpass) anglecoeffs(2);
else skip_lines(nangletypes);
} else if (strcmp(keyword,"UreyBradley Coeffs") == 0) {
if (atom->avec->angles_allow == 0)
error->all(FLERR,"Invalid data file section: UreyBradley Coeffs");
if (force->angle == nullptr)
error->all(FLERR,"Must define angle_style before UreyBradley Coeffs");
if (firstpass) anglecoeffs(3);
else skip_lines(nangletypes);
} else if (strcmp(keyword,"MiddleBondTorsion Coeffs") == 0) {
if (atom->avec->dihedrals_allow == 0)
@ -1852,6 +1859,7 @@ void ReadData::anglecoeffs(int which)
if (which == 0) parse_coeffs(buf,nullptr,0,1,aoffset);
else if (which == 1) parse_coeffs(buf,"bb",0,1,aoffset);
else if (which == 2) parse_coeffs(buf,"ba",0,1,aoffset);
else if (which == 3) parse_coeffs(buf,"ub",0,1,aoffset);
if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in AngleCoeffs section");
force->angle->coeff(ncoeffarg,coeffarg);
buf = next + 1;