Unverified Commit 1042e164 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

change format for equilibrium values and update writer and reader code, so it... 

change format for equilibrium values and update writer and reader code, so it will become compatible with class2 angles/dihedrals/impropers
parent 07163a71

unittest/force-styles/angle_style.cpp

+2 −2
Original line number Diff line number Diff line
@@ -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());

unittest/force-styles/bond_style.cpp

+2 −2
Original line number Diff line number Diff line
@@ -287,8 +287,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) 


    // equilibrium distance

    std::stringstream eqstr;

    eqstr << lmp->force->bond->equilibrium_distance(1);

    for (std::size_t i=1; i < config.bond_coeff.size(); ++i) {

    eqstr << lmp->atom->nbondtypes;

    for (std::size_t i=0; i < lmp->atom->nbondtypes; ++i) {

        eqstr << " " << lmp->force->bond->equilibrium_distance(i+1);

    }

    writer.emit("equilibrium", eqstr.str());

unittest/force-styles/test_config_reader.cpp

+3 −1
Original line number Diff line number Diff line
@@ -213,7 +213,9 @@ void TestConfigReader::equilibrium(const yaml_event_t & event) { 
    std::stringstream data((char *)event.data.scalar.value);

    config.equilibrium.clear();

    double value;

    while (1) {

    std::size_t num;

    data >> num;

    for (std::size_t i=0; i < num; ++i) {

        data >> value;

        if (data.eof()) break;

        config.equilibrium.push_back(value);

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