arg_der_index | PLMD::ReferenceArguments | private |
arg_names | PLMD::ReferenceArguments | private |
calc(const std::vector< Vector > &pos, const Pbc &pbc, const std::vector< Value *> &vals, const std::vector< double > &args, ReferenceValuePack &myder, const bool &squared) const =0 | PLMD::ReferenceConfiguration | pure virtual |
calculate(const std::vector< Vector > &pos, const Pbc &pbc, const std::vector< Value *> &vals, ReferenceValuePack &myder, const bool &squared=false) const | PLMD::ReferenceConfiguration | |
calculateArgumentDistance(const std::vector< Value *> &vals, const std::vector< double > &arg, ReferenceValuePack &myder, const bool &squared) const | PLMD::ReferenceArguments | virtual |
checkRead() | PLMD::ReferenceConfiguration | |
copyDerivatives(const ReferenceConfiguration *) | PLMD::ReferenceConfiguration | |
Direction class | PLMD::ReferenceArguments | friend |
displaceReferenceArguments(const double &weight, const std::vector< double > &displace) | PLMD::ReferenceArguments | |
displaceReferenceConfiguration(const double &weight, Direction &dir) | PLMD::ReferenceConfiguration | |
error(const std::string &msg) | PLMD::ReferenceConfiguration | protected |
extractArgumentDisplacement(const std::vector< Value *> &vals, const std::vector< double > &arg, std::vector< double > &dirout) const | PLMD::ReferenceArguments | virtual |
extractDisplacementVector(const std::vector< Vector > &pos, const std::vector< Value *> &vals, const std::vector< double > &arg, const bool &nflag, Direction &mydir) const | PLMD::ReferenceConfiguration | |
getAbsoluteIndexes() | PLMD::ReferenceConfiguration | inlinevirtual |
getArgumentNames() | PLMD::ReferenceArguments | inlinevirtual |
getArgumentRequests(std::vector< std::string > &, bool disable_checks=false) | PLMD::ReferenceArguments | virtual |
getAtomRequests(std::vector< AtomNumber > &, bool disable_checks=false) | PLMD::ReferenceConfiguration | inlinevirtual |
getName() const | PLMD::ReferenceConfiguration | |
getNumberOfReferenceArguments() const | PLMD::ReferenceArguments | inlinevirtual |
getNumberOfReferencePositions() const | PLMD::ReferenceConfiguration | inlinevirtual |
getReferenceArgument(const unsigned &i) const | PLMD::ReferenceArguments | inlinevirtual |
getReferenceArguments() const | PLMD::ReferenceArguments | inlinevirtual |
getReferenceMetric() | PLMD::ReferenceArguments | virtual |
getReferencePositions() const | PLMD::ReferenceConfiguration | inlinevirtual |
getWeight() const | PLMD::ReferenceConfiguration | inline |
hasmetric | PLMD::ReferenceArguments | protected |
hasweights | PLMD::ReferenceArguments | protected |
metric | PLMD::ReferenceArguments | private |
moveReferenceArguments(const std::vector< double > &arg_vals) | PLMD::ReferenceArguments | |
parse(const std::string &key, T &t, bool ignore_missing=false) | PLMD::ReferenceConfiguration | |
parseFlag(const std::string &key, bool &t) | PLMD::ReferenceConfiguration | |
parseVector(const std::string &key, std::vector< T > &t, bool ignore_missing=false) | PLMD::ReferenceConfiguration | |
pcaIsEnabledForThisReference() | PLMD::ReferenceConfiguration | inlinevirtual |
print(OFile &ofile, const double &time, const double &weight, const double &lunits, const double &old_norm) | PLMD::ReferenceConfiguration | |
print(OFile &ofile, const std::string &fmt, const double &lunits) | PLMD::ReferenceConfiguration | |
printArguments(OFile &ofile, const std::string &fmt) const | PLMD::ReferenceArguments | |
projectArgDisplacementOnVector(const std::vector< double > &eigv, const std::vector< Value *> &vals, const std::vector< double > &arg, ReferenceValuePack &mypack) const | PLMD::ReferenceArguments | |
projectDisplacementOnVector(const Direction &mydir, const std::vector< Value *> &vals, const std::vector< double > &arg, ReferenceValuePack &mypack) const | PLMD::ReferenceConfiguration | |
read(const PDB &)=0 | PLMD::ReferenceConfiguration | pure virtual |
readArgumentsFromPDB(const PDB &pdb) | PLMD::ReferenceArguments | protected |
reference_args | PLMD::ReferenceArguments | private |
ReferenceArguments(const ReferenceConfigurationOptions &ro) | PLMD::ReferenceArguments | explicit |
ReferenceConfiguration class | PLMD::ReferenceArguments | friend |
PLMD::ReferenceConfiguration::ReferenceConfiguration(const ReferenceConfigurationOptions &ro) | PLMD::ReferenceConfiguration | explicit |
set(const PDB &) | PLMD::ReferenceConfiguration | virtual |
setArgumentNames(const std::vector< std::string > &arg_vals) | PLMD::ReferenceArguments | |
setNamesAndAtomNumbers(const std::vector< AtomNumber > &numbers, const std::vector< std::string > &arg) | PLMD::ReferenceConfiguration | |
setReferenceArguments() | PLMD::ReferenceArguments | protected |
setReferenceArguments(const std::vector< double > &arg_vals, const std::vector< double > &sigma) | PLMD::ReferenceArguments | |
setReferenceConfig(const std::vector< Vector > &pos, const std::vector< double > &arg, const std::vector< double > &metric) | PLMD::ReferenceConfiguration | |
setupPCAStorage(ReferenceValuePack &mypack) | PLMD::ReferenceConfiguration | inlinevirtual |
setWeight(const double &ww) | PLMD::ReferenceConfiguration | inline |
sqrtweight | PLMD::ReferenceArguments | private |
trig_metric | PLMD::ReferenceArguments | private |
weights | PLMD::ReferenceArguments | private |
~ReferenceConfiguration() | PLMD::ReferenceConfiguration | virtual |