PLMD::sasa::SASA_LCPO Member List

This is the complete list of members for PLMD::sasa::SASA_LCPO, including all inherited members.

Action(const ActionOptions &)PLMD::Actionexplicit
Action(const Action &a)=deletePLMD::Actionprivate
ActionAtomistic(const ActionOptions &ao)PLMD::ActionAtomisticexplicit
ActionWithValue(const ActionOptions &ao)PLMD::ActionWithValueexplicit
activate()PLMD::Actionvirtual
activePLMD::Actionprivate
addComponent(const std::string &name)PLMD::ActionWithValue
addComponentWithDerivatives(const std::string &name)PLMD::ActionWithValue
addDependency(Action *)PLMD::Action
addValue()PLMD::ActionWithValue
addValueWithDerivatives()PLMD::ActionWithValue
afterPLMD::Actionprivate
allowToAccessGlobalForces()PLMD::ActionAtomisticinline
apply() overridePLMD::Colvarprotectedvirtual
applyForces()PLMD::ActionAtomistic
approachPLMD::sasa::SASA_LCPOprivate
AtomResidueNamePLMD::sasa::SASA_LCPOprivate
atomsPLMD::sasa::SASA_LCPOprivate
beforeUpdate()PLMD::Actioninlinevirtual
calcNlist()PLMD::sasa::SASA_LCPO
calculate()PLMD::sasa::SASA_LCPOvirtual
calculateAtomicNumericalDerivatives(ActionWithValue *a, const unsigned &startnum)PLMD::ActionAtomistic
calculateFromPDB(const PDB &)PLMD::Action
calculateNumericalDerivatives(ActionWithValue *a=NULL) overridePLMD::ActionAtomisticvirtual
changeBox(const Tensor &newbox)PLMD::ActionAtomistic
chargesPLMD::ActionAtomisticprivate
chargesWereSetPLMD::ActionAtomisticprivate
checkFieldsAllowed()PLMD::ActionWithValueinlinevirtual
checkIsEnergy()PLMD::Colvarinline
checkNeedsGradients() constPLMD::Actioninlinevirtual
PLMD::checkNumericalDerivatives() constPLMD::Actioninlinevirtual
PLMD::ActionWithValue::checkNumericalDerivatives() const overridePLMD::ActionWithValueinlinevirtual
checkRead()PLMD::Action
checkUpdate() constPLMD::Action
cite(const std::string &s)PLMD::Action
clearDependencies()PLMD::Action
clearDerivatives()PLMD::ActionWithValuevirtual
clearInputForces()PLMD::ActionWithValue
clearOptions()PLMD::Actionvirtual
clearOutputForces()PLMD::ActionAtomistic
Colvar(const ActionOptions &)PLMD::Colvarexplicit
commPLMD::Action
componentIsNotPeriodic(const std::string &name)PLMD::ActionWithValue
componentIsPeriodic(const std::string &name, const std::string &min, const std::string &max)PLMD::ActionWithValue
componentsAreNotOptional(Keywords &keys)PLMD::ActionWithValuestatic
computeDeltaG()PLMD::sasa::SASA_LCPO
copyOutput(const std::string &name) constPLMD::ActionWithValue
copyOutput(const unsigned &n) constPLMD::ActionWithValue
CV_TYPE enum namePLMD::sasa::SASA_LCPOprivate
deactivate()PLMD::Actioninlinevirtual
DeltaGPLMD::sasa::SASA_LCPOprivate
DeltaGValuesPLMD::sasa::SASA_LCPOprivate
Dependencies typedefPLMD::Action
doCheckPointPLMD::Actionprivate
doNotCalculateDerivatives() constPLMD::ActionWithValueinlinevirtual
doNotForce()PLMD::ActionAtomisticinline
donotforcePLMD::ActionAtomisticprivate
doNotRetrieve()PLMD::ActionAtomisticinline
donotretrievePLMD::ActionAtomisticprivate
energyPLMD::ActionAtomisticprivate
error(const std::string &msg) constPLMD::Action
exists(const std::string &name) constPLMD::ActionWithValue
exit(int c=0)PLMD::Action
extraCVPLMD::ActionAtomisticprivate
fclose(FILE *fp)PLMD::Action
fflush()PLMD::Action
filesPLMD::Action
firstStepFlagPLMD::sasa::SASA_LCPOprivate
fopen(const char *path, const char *mode)PLMD::Action
forceOnEnergyPLMD::ActionAtomisticprivate
forceOnExtraCVPLMD::ActionAtomisticprivate
forcesPLMD::ActionAtomisticprivate
getAbsoluteIndex(int i) constPLMD::ActionAtomisticinline
getAbsoluteIndexes() constPLMD::ActionAtomisticinlinevirtual
getBox() constPLMD::ActionAtomisticinline
getBoxDerivatives() constPLMD::Colvarprotected
getCharge(int i) constPLMD::ActionAtomisticinline
getComponent(const std::string &name) constPLMD::ActionWithValueprivate
getComponentsList() constPLMD::ActionWithValue
getComponentsVector() constPLMD::ActionWithValue
getCPT() constPLMD::Action
getDependencies() constPLMD::Actioninline
getDocumentation() constPLMD::Actionvirtual
getEnergy() constPLMD::ActionAtomisticinline
getExchangeStep() constPLMD::Action
getForce() constPLMD::Colvarprotected
getGlobalPosition(AtomNumber) constPLMD::ActionAtomisticinline
getKeyword(const std::string &key)PLMD::Action
getLabel() constPLMD::Actioninline
getMass(int i) constPLMD::ActionAtomisticinline
getName() constPLMD::Actioninline
getNumberOfAtoms() constPLMD::ActionAtomisticinline
getNumberOfComponents() constPLMD::ActionWithValueinline
getNumberOfDerivatives() overridePLMD::Colvarinlinevirtual
getOutputQuantity(const unsigned j) constPLMD::ActionWithValueinline
getOutputQuantity(const std::string &name) constPLMD::ActionWithValueinline
getPbc() constPLMD::ActionAtomisticinline
getPntrToComponent(int i)PLMD::ActionWithValueprotected
getPntrToComponent(const std::string &name)PLMD::ActionWithValueprotected
getPntrToValue()PLMD::ActionWithValueprotected
getPosition(int) constPLMD::ActionAtomisticinline
getPositions() constPLMD::ActionAtomisticinline
getRestart() constPLMD::Actioninline
getStep() constPLMD::Action
getTime() constPLMD::Action
getTimeStep() constPLMD::Action
getTotAtoms() constPLMD::ActionAtomisticinline
getUnique() constPLMD::ActionAtomisticinline
getUniqueLocal() constPLMD::ActionAtomisticinline
indexesPLMD::ActionAtomisticprivate
interpretAtomList(std::vector< std::string > &strings, std::vector< AtomNumber > &t)PLMD::ActionAtomistic
isActive() constPLMD::Actioninline
isEnergyPLMD::Colvarprotected
isExtraCVPLMD::Colvarprotected
isOptionOn(const std::string &s) constPLMD::Actioninline
keywordsPLMD::Action
labelPLMD::Actionprivate
LCPOparamPLMD::sasa::SASA_LCPOprivate
linePLMD::Actionprivate
lockRequestAtomsPLMD::ActionAtomisticprivate
lockRequests() overridePLMD::ActionAtomisticinlinevirtual
logPLMD::Action
makeWhole()PLMD::ActionAtomistic
massesPLMD::ActionAtomisticprivate
MaxSurfPLMD::sasa::SASA_LCPOprivate
modifyForceOnEnergy()PLMD::ActionAtomisticinline
modifyForceOnExtraCV()PLMD::ActionAtomisticinline
modifyForces()PLMD::ActionAtomisticinline
modifyGlobalForce(AtomNumber)PLMD::ActionAtomisticinline
modifyGlobalPbc()PLMD::ActionAtomisticinline
modifyGlobalPosition(AtomNumber)PLMD::ActionAtomisticinline
modifyGlobalVirial()PLMD::ActionAtomisticinline
modifyVirial()PLMD::ActionAtomisticinline
multi_sim_commPLMD::Action
namePLMD::Actionprivate
natomsPLMD::sasa::SASA_LCPOprivate
nl_updatePLMD::sasa::SASA_LCPOprivate
NlistPLMD::sasa::SASA_LCPOprivate
noAnalyticalDerivatives(Keywords &keys)PLMD::ActionWithValuestatic
noderivPLMD::ActionWithValueprivate
nopbcPLMD::sasa::SASA_LCPOprivate
numericalDerivativesPLMD::ActionWithValueprivate
operator=(const Action &a)=deletePLMD::Actionprivate
optionsPLMD::Actionprivate
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
pbcPLMD::ActionAtomisticprivate
pbc_fwdPLMD::ActionAtomisticprivate
pbcApply(std::vector< Vector > &dlist, unsigned max_index=0) constPLMD::ActionAtomistic
pbcDistance(const Vector &, const Vector &) constPLMD::ActionAtomistic
plumedPLMD::Action
positionsPLMD::ActionAtomisticprivate
prepare()PLMD::Actionvirtual
readAtomsFromPDB(const PDB &pdb) overridePLMD::ActionAtomisticvirtual
readDeltaG()PLMD::sasa::SASA_LCPO
readLCPOparam()PLMD::sasa::SASA_LCPO
readMaxSurf()PLMD::sasa::SASA_LCPO
readPDB()PLMD::sasa::SASA_LCPO
registerKeywords(Keywords &keys)PLMD::sasa::SASA_LCPOstatic
replica_indexPLMD::Actionprivate
requestAtoms(const std::vector< AtomNumber > &a)PLMD::Colvarprotected
PLMD::ActionAtomistic::requestAtoms(const std::vector< AtomNumber > &a, const bool clearDep=true)PLMD::ActionAtomistic
restartPLMD::Actionprivate
retrieveAtoms()PLMD::ActionAtomisticvirtual
rsPLMD::sasa::SASA_LCPOprivate
runFinalJobs()PLMD::Actioninlinevirtual
SASA_LCPO(const ActionOptions &)PLMD::sasa::SASA_LCPOexplicit
sasa_typePLMD::sasa::SASA_LCPOprivate
setAtomsDerivatives(int, const Vector &)PLMD::Colvarinlineprotected
setAtomsDerivatives(Value *, int, const Vector &)PLMD::Colvarinlineprotected
setBoxDerivatives(const Tensor &)PLMD::Colvarinlineprotected
setBoxDerivatives(Value *, const Tensor &)PLMD::Colvarinlineprotected
setBoxDerivativesNoPbc()PLMD::Colvarinlineprotected
setBoxDerivativesNoPbc(Value *)PLMD::Colvarprotected
setExtraCV(const std::string &name)PLMD::ActionAtomisticinlineprotected
setForcesOnAtoms(const std::vector< double > &forcesToApply, unsigned ind=0)PLMD::ActionAtomistic
setGradientsIfNeeded()PLMD::ActionWithValue
setNotPeriodic()PLMD::ActionWithValue
setOption(const std::string &s)PLMD::Actionvirtual
setPeriodic(const std::string &min, const std::string &max)PLMD::ActionWithValue
setupLCPOparam()PLMD::sasa::SASA_LCPO
setupMaxSurfMap()PLMD::sasa::SASA_LCPO
setValue(const double &d)PLMD::ActionWithValueinlineprotected
setValue(Value *, double)PLMD::ActionWithValue
stridePLMD::sasa::SASA_LCPOprivate
TiPLMD::sasa::SASA_LCPOprivate
TOTAL enum valuePLMD::sasa::SASA_LCPOprivate
TRANSFER enum valuePLMD::sasa::SASA_LCPOprivate
turnOnDerivatives()PLMD::ActionWithValuevirtual
uniquePLMD::ActionAtomisticprivate
unique_localPLMD::ActionAtomisticprivate
unlockRequests() overridePLMD::ActionAtomisticinlinevirtual
update()PLMD::Actioninlinevirtual
update_fromPLMD::Actionprivate
update_untilPLMD::Actionprivate
updateUniqueLocal()PLMD::ActionAtomistic
useCustomisableComponents(Keywords &keys)PLMD::ActionWithValuestatic
useNumericalDerivatives()PLMD::ActionWithValueinline
valuesPLMD::ActionWithValueprivate
virialPLMD::ActionAtomisticprivate
warning(const std::string &msg)PLMD::Action
~Action()PLMD::Actionvirtual
~ActionAtomistic()PLMD::ActionAtomistic
~ActionWithValue()PLMD::ActionWithValue
~Colvar()PLMD::Colvarinline