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change format for equilibrium values and update writer and reader code, so it will become compatible with class2 angles/dihedrals/impropers

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This commit is contained in:
Axel Kohlmeyer
2020-05-30 17:50:38 -04:00
parent 07163a710a
commit 1042e16423
3 changed files with 7 additions and 5 deletions
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4
unittest/force-styles/angle_style.cpp
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@ -287,8 +287,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// equilibrium angle
std::stringstream eqstr;
eqstr << lmp->force->angle->equilibrium_angle(1);
for (std::size_t i=1; i < config.angle_coeff.size(); ++i) {
eqstr << lmp->atom->nangletypes;
for (std::size_t i=0; i < lmp->atom->nangletypes; ++i) {
eqstr << " " << lmp->force->angle->equilibrium_angle(i+1);
}
writer.emit("equilibrium", eqstr.str());