Action(const ActionOptions &) | PLMD::Action | explicit |
ActionAtomistic(const ActionOptions &ao) | PLMD::ActionAtomistic | explicit |
ActionSetup(const ActionOptions &ao) | PLMD::ActionSetup | explicit |
activate() | PLMD::Action | virtual |
addDependency(Action *) | PLMD::Action | |
allowToAccessGlobalForces() | PLMD::ActionAtomistic | inline |
apply() | PLMD::ActionSetup | inlinevirtual |
applyForces() | PLMD::ActionAtomistic | |
atoms | PLMD::ActionAtomistic | protected |
beforeUpdate() | PLMD::Action | inlinevirtual |
calculate() | PLMD::ActionSetup | inlinevirtual |
calculateAtomicNumericalDerivatives(ActionWithValue *a, const unsigned &startnum) | PLMD::ActionAtomistic | |
calculateFromPDB(const PDB &) | PLMD::Action | |
PLMD::calculateNumericalDerivatives(ActionWithValue *a=NULL) | PLMD::Action | virtual |
PLMD::ActionAtomistic::calculateNumericalDerivatives(ActionWithValue *a=NULL) | PLMD::ActionAtomistic | virtual |
changeBox(const Tensor &newbox) | PLMD::ActionAtomistic | |
checkNeedsGradients() const | PLMD::Action | inlinevirtual |
checkNumericalDerivatives() const | PLMD::Action | inlinevirtual |
checkRead() | PLMD::Action | |
checkUpdate() const | PLMD::Action | |
cite(const std::string &s) | PLMD::Action | |
clearDependencies() | PLMD::Action | |
clearOptions() | PLMD::Action | virtual |
clearOutputForces() | PLMD::ActionAtomistic | |
comm | PLMD::Action | |
deactivate() | PLMD::Action | inlinevirtual |
Dependencies typedef | PLMD::Action | |
doNotForce() | PLMD::ActionAtomistic | inline |
doNotRetrieve() | PLMD::ActionAtomistic | inline |
error(const std::string &msg) const | PLMD::Action | |
exit(int c=0) | PLMD::Action | |
fclose(FILE *fp) | PLMD::Action | |
fflush() | PLMD::Action | |
files | PLMD::Action | |
fopen(const char *path, const char *mode) | PLMD::Action | |
getAbsoluteIndex(int i) const | PLMD::ActionAtomistic | inline |
getAbsoluteIndexes() const | PLMD::ActionAtomistic | inlinevirtual |
getAtomName(AtomNumber a) const | PLMD::SetupMolInfo | |
getBackbone(std::vector< std::string > &resstrings, const std::string &fortype, std::vector< std::vector< AtomNumber > > &backbone) | PLMD::SetupMolInfo | |
getBox() const | PLMD::ActionAtomistic | inline |
getCharge(int i) const | PLMD::ActionAtomistic | inline |
getCPT() const | PLMD::Action | |
getDependencies() const | PLMD::Action | inline |
getDocumentation() const | PLMD::Action | virtual |
getEnergy() const | PLMD::ActionAtomistic | inline |
getExchangeStep() const | PLMD::Action | |
getGlobalPosition(AtomNumber) const | PLMD::ActionAtomistic | inline |
getKeyword(const std::string &key) | PLMD::Action | |
getLabel() const | PLMD::Action | inline |
getMass(int i) const | PLMD::ActionAtomistic | inline |
getName() const | PLMD::Action | inline |
getNumberOfAtoms() const | PLMD::ActionAtomistic | inline |
getPbc() const | PLMD::ActionAtomistic | inline |
getPosition(int) const | PLMD::ActionAtomistic | inline |
getPositions() const | PLMD::ActionAtomistic | inline |
getResidueName(AtomNumber a) const | PLMD::SetupMolInfo | |
getResidueNumber(AtomNumber a) const | PLMD::SetupMolInfo | |
getRestart() const | PLMD::Action | inline |
getStep() const | PLMD::Action | |
getTime() const | PLMD::Action | |
getTimeStep() const | PLMD::Action | |
getTotAtoms() const | PLMD::ActionAtomistic | inline |
getUnique() const | PLMD::ActionAtomistic | inline |
getUniqueLocal() const | PLMD::ActionAtomistic | inline |
interpretAtomList(std::vector< std::string > &strings, std::vector< AtomNumber > &t) | PLMD::ActionAtomistic | |
interpretSymbol(const std::string &symbol, std::vector< AtomNumber > &atoms) const | PLMD::SetupMolInfo | |
isActive() const | PLMD::Action | inline |
isOptionOn(const std::string &s) const | PLMD::Action | inline |
keywords | PLMD::Action | |
PLMD::lockRequests() | PLMD::Action | inlinevirtual |
PLMD::ActionAtomistic::lockRequests() | PLMD::ActionAtomistic | inlinevirtual |
log | PLMD::Action | |
makeWhole() | PLMD::ActionAtomistic | |
modifyForceOnEnergy() | PLMD::ActionAtomistic | inline |
modifyForceOnExtraCV() | PLMD::ActionAtomistic | inline |
modifyForces() | PLMD::ActionAtomistic | inline |
modifyGlobalForce(AtomNumber) | PLMD::ActionAtomistic | inline |
modifyGlobalPbc() | PLMD::ActionAtomistic | inline |
modifyGlobalPosition(AtomNumber) | PLMD::ActionAtomistic | inline |
modifyGlobalVirial() | PLMD::ActionAtomistic | inline |
modifyVirial() | PLMD::ActionAtomistic | inline |
multi_sim_comm | PLMD::Action | |
mytype | PLMD::SetupMolInfo | private |
parse(const std::string &key, T &t) | PLMD::Action | |
parseAtomList(const std::string &key, std::vector< AtomNumber > &t) | PLMD::ActionAtomistic | |
parseAtomList(const std::string &key, const int num, std::vector< AtomNumber > &t) | PLMD::ActionAtomistic | |
parseFlag(const std::string &key, bool &t) | PLMD::Action | |
parseNumbered(const std::string &key, const int no, T &t) | PLMD::Action | |
parseNumberedVector(const std::string &key, const int no, std::vector< T > &t) | PLMD::Action | |
parseVector(const std::string &key, std::vector< T > &t) | PLMD::Action | |
pbcApply(std::vector< Vector > &dlist, unsigned max_index=0) const | PLMD::ActionAtomistic | |
pbcDistance(const Vector &, const Vector &) const | PLMD::ActionAtomistic | |
pdb | PLMD::SetupMolInfo | private |
pdb_fwd | PLMD::SetupMolInfo | private |
plumed | PLMD::Action | |
prepare() | PLMD::Action | virtual |
read_backbone | PLMD::SetupMolInfo | private |
PLMD::readAtomsFromPDB(const PDB &) | PLMD::Action | inlinevirtual |
PLMD::ActionAtomistic::readAtomsFromPDB(const PDB &pdb) | PLMD::ActionAtomistic | virtual |
registerKeywords(Keywords &keys) | PLMD::SetupMolInfo | static |
requestAtoms(const std::vector< AtomNumber > &a, const bool clearDep=true) | PLMD::ActionAtomistic | |
retrieveAtoms() | PLMD::ActionAtomistic | virtual |
runFinalJobs() | PLMD::Action | inlinevirtual |
setExtraCV(const std::string &name) | PLMD::ActionAtomistic | inlineprotected |
setForcesOnAtoms(const std::vector< double > &forcesToApply, unsigned ind=0) | PLMD::ActionAtomistic | |
setOption(const std::string &s) | PLMD::Action | virtual |
SetupMolInfo(const ActionOptions &ao) | PLMD::SetupMolInfo | explicit |
PLMD::unlockRequests() | PLMD::Action | inlinevirtual |
PLMD::ActionAtomistic::unlockRequests() | PLMD::ActionAtomistic | inlinevirtual |
update() | PLMD::Action | inlinevirtual |
updateUniqueLocal() | PLMD::ActionAtomistic | |
warning(const std::string &msg) | PLMD::Action | |
~Action() | PLMD::Action | virtual |
~ActionAtomistic() | PLMD::ActionAtomistic | |
~SetupMolInfo() | PLMD::SetupMolInfo | |