| ablocks | PLMD::colvar::MultiColvarTemplate< T > | private |
| Action(const ActionOptions &) | PLMD::Action | explicit |
| Action(const Action &a)=delete | PLMD::Action | private |
| action_to_do_after | PLMD::ActionWithVector | private |
| action_to_do_before | PLMD::ActionWithVector | private |
| ActionAtomistic(const ActionOptions &ao) | PLMD::ActionAtomistic | explicit |
| actionHasForces() | PLMD::ActionAtomistic | virtual |
| actionInChain() const | PLMD::ActionWithVector | inline |
| ActionWithArguments(const ActionOptions &) | PLMD::ActionWithArguments | explicit |
| ActionWithValue(const ActionOptions &ao) | PLMD::ActionWithValue | explicit |
| ActionWithVector(const ActionOptions &) | PLMD::ActionWithVector | explicit |
| activate() | PLMD::Action | virtual |
| active | PLMD::Action | private |
| active_tasks | PLMD::ActionWithVector | private |
| addActionToChain(const std::vector< std::string > &alabels, ActionWithVector *act) | PLMD::ActionWithVector | private |
| addComponent(const std::string &name, const std::vector< unsigned > &shape=std::vector< unsigned >()) | PLMD::ActionWithValue | |
| addComponentWithDerivatives(const std::string &name, const std::vector< unsigned > &shape=std::vector< unsigned >()) override | PLMD::colvar::MultiColvarTemplate< T > | virtual |
| addDependency(Action *) | PLMD::Action | |
| addForce(const std::pair< std::size_t, std::size_t > &a, const Vector &f) | PLMD::ActionAtomistic | inline |
| addForcesOnArguments(const unsigned &argstart, const std::vector< double > &forces, unsigned &ind, const std::string &c) | PLMD::ActionWithArguments | |
| addForcesToInput(const std::vector< double > &forcesToApply, unsigned &ind) | PLMD::ActionWithVector | private |
| addValue(const std::vector< unsigned > &shape=std::vector< unsigned >()) | PLMD::ActionWithValue | |
| addValueWithDerivatives(const std::vector< unsigned > &shape=std::vector< unsigned >()) override | PLMD::colvar::MultiColvarTemplate< T > | virtual |
| after | PLMD::Action | private |
| apply() | PLMD::ActionWithVector | virtual |
| areAllTasksRequired(std::vector< ActionWithVector * > &task_reducing_actions) | PLMD::ActionWithVector | inlinevirtual |
| arg_deriv_starts | PLMD::ActionWithVector | protected |
| argumentDependsOn(const std::string &headstr, ActionWithVector *faction, Value *thearg) | PLMD::ActionWithVector | protected |
| arguments | PLMD::ActionWithArguments | private |
| atom_value_ind | PLMD::ActionAtomistic | private |
| atom_value_ind_grouped | PLMD::ActionAtomistic | private |
| atomsWereRetrieved | PLMD::ActionWithVector | private |
| beforeUpdate() | PLMD::Action | inlinevirtual |
| boxValue | PLMD::ActionAtomistic | private |
| bringBackInPbc(int i, double d1) const | PLMD::ActionWithArguments | inline |
| broadcastThatTasksAreReduced(ActionWithVector *aselect) | PLMD::ActionWithVector | private |
| buffer | PLMD::ActionWithVector | private |
| buildArgumentStore(const unsigned &argstart) | PLMD::ActionWithVector | protected |
| calculate() override | PLMD::colvar::MultiColvarTemplate< T > | virtual |
| calculateAtomicNumericalDerivatives(ActionWithValue *a, const unsigned &startnum) | PLMD::ActionAtomistic | |
| calculateConstantValues(const bool &have_atoms) | PLMD::ActionWithArguments | virtual |
| calculateFromPDB(const PDB &) | PLMD::Action | |
| calculateNumericalDerivatives(ActionWithValue *av) override | PLMD::ActionWithVector | virtual |
| calculateOnUpdate() | PLMD::ActionWithValue | virtual |
| canBeAfterInChain(ActionWithVector *av) | PLMD::ActionWithVector | inlinevirtual |
| canReduceTasks(std::vector< ActionWithVector * > &task_reducing_actions) | PLMD::ActionWithVector | private |
| castToActionAtomistic() noexcept final | PLMD::ActionAtomistic | inlinevirtual |
| castToActionForInterface() noexcept | PLMD::Action | inlinevirtual |
| castToActionShortcut() noexcept | PLMD::Action | inlinevirtual |
| castToActionToGetData() noexcept | PLMD::Action | inlinevirtual |
| castToActionToPutData() noexcept | PLMD::Action | inlinevirtual |
| PLMD::castToActionWithArguments() noexcept | PLMD::Action | inlinevirtual |
| PLMD::ActionWithArguments::castToActionWithArguments() noexcept final | PLMD::ActionWithArguments | inlinevirtual |
| PLMD::castToActionWithValue() noexcept | PLMD::Action | inlinevirtual |
| PLMD::ActionWithValue::castToActionWithValue() noexcept final | PLMD::ActionWithValue | inlinevirtual |
| castToActionWithVirtualAtom() noexcept | PLMD::Action | inlinevirtual |
| castToDomainDecomposition() noexcept | PLMD::Action | inlinevirtual |
| castToPbcAction() noexcept | PLMD::Action | inlinevirtual |
| changeBox(const Tensor &newbox) | PLMD::ActionAtomistic | |
| charges | PLMD::ActionAtomistic | private |
| chargesWereSet | PLMD::ActionAtomistic | protected |
| chargev | PLMD::ActionAtomistic | private |
| checkChainForNonScalarForces() const | PLMD::ActionWithVector | private |
| checkComponentsForForce() const | PLMD::ActionWithVector | private |
| checkFieldsAllowed() | PLMD::ActionWithValue | inlinevirtual |
| checkForDependency(Action *) | PLMD::Action | |
| checkForForces() | PLMD::ActionWithVector | protected |
| checkForGrids(unsigned &nder) const | PLMD::ActionWithVector | private |
| checkForTaskForce(const unsigned &itask, const Value *myval) const | PLMD::ActionWithVector | virtual |
| checkNeedsGradients() const | PLMD::Action | inlinevirtual |
| PLMD::checkNumericalDerivatives() const | PLMD::Action | inlinevirtual |
| PLMD::ActionWithValue::checkNumericalDerivatives() const override | PLMD::ActionWithValue | inlinevirtual |
| checkRead() | PLMD::Action | |
| checkTaskStatus(const unsigned &taskno, int &flag) const | PLMD::ActionWithVector | inlinevirtual |
| checkUpdate() const | PLMD::Action | |
| cite(const std::string &s) | PLMD::Action | |
| clearDependencies() | PLMD::Action | |
| clearDerivatives(const bool &force=false) override | PLMD::ActionWithVector | virtual |
| clearInputForces(const bool &force=false) override | PLMD::ActionWithVector | virtual |
| clearOptions() | PLMD::Action | virtual |
| comm | PLMD::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::ActionWithValue | static |
| copyOutput(const std::string &name) const | PLMD::ActionWithValue | |
| copyOutput(const unsigned &n) const | PLMD::ActionWithValue | |
| deactivate() | PLMD::Action | inlinevirtual |
| defaults | PLMD::Action | private |
| Dependencies typedef | PLMD::Action | |
| difference(int, double, double) const | PLMD::ActionWithArguments | inline |
| doCheckPoint | PLMD::Action | private |
| done_in_chain | PLMD::ActionWithVector | protected |
| doNotCalculateDerivatives() const | PLMD::ActionWithValue | inlinevirtual |
| doNotForce() | PLMD::ActionAtomistic | inline |
| donotforce | PLMD::ActionAtomistic | private |
| doNotRetrieve() | PLMD::ActionAtomistic | inline |
| donotretrieve | PLMD::ActionAtomistic | private |
| energy | PLMD::ActionAtomistic | private |
| error(const std::string &msg) const | PLMD::Action | |
| exists(const std::string &name) const | PLMD::ActionWithValue | |
| exit(int c=0) | PLMD::Action | |
| expandArgKeywordInPDB(const PDB &pdb) | PLMD::ActionWithArguments | protected |
| fclose(FILE *fp) | PLMD::Action | |
| fflush() | PLMD::Action | |
| files | PLMD::Action | |
| finishChainBuild(ActionWithVector *act) | PLMD::ActionWithVector | virtual |
| finishComputations(const std::vector< double > &buf) | PLMD::ActionWithVector | |
| firststep | PLMD::ActionWithValue | private |
| fopen(const char *path, const char *mode) | PLMD::Action | |
| forceOnEnergy | PLMD::ActionAtomistic | private |
| forceOnExtraCV | PLMD::ActionAtomistic | private |
| forces | PLMD::ActionAtomistic | private |
| forcesForApply | PLMD::ActionWithValue | private |
| gatherAccumulators(const unsigned &taskCode, const MultiValue &myvals, std::vector< double > &buffer) const | PLMD::ActionWithVector | private |
| gatherForces(const unsigned &i, const MultiValue &myvals, std::vector< double > &forces) const | PLMD::ActionWithVector | private |
| gatherForcesOnStoredValue(const Value *myval, const unsigned &itask, const MultiValue &myvals, std::vector< double > &forces) const | PLMD::ActionWithVector | virtual |
| gatherProcesses(std::vector< double > &buffer) | PLMD::ActionWithVector | virtual |
| gatherStoredValue(const unsigned &valindex, const unsigned &code, const MultiValue &myvals, const unsigned &bufstart, std::vector< double > &buffer) const | PLMD::ActionWithVector | virtual |
| gatherThreads(const unsigned &nt, const unsigned &bufsize, const std::vector< double > &omp_buffer, std::vector< double > &buffer, MultiValue &myvals) | PLMD::ActionWithVector | virtual |
| getAbsoluteIndex(int i) const | PLMD::ActionAtomistic | inline |
| getAbsoluteIndexes() const | PLMD::ActionAtomistic | inlinevirtual |
| getActionWithDerivatives(ActionWithVector *depaction) | PLMD::ActionWithVector | private |
| getAdditionalTasksRequired(ActionWithVector *action, std::vector< unsigned > &atasks) | PLMD::ActionWithVector | virtual |
| getAllActionLabelsInChain(std::vector< std::string > &mylabels) const | PLMD::ActionWithVector | |
| getAllActionLabelsInMatrixChain(std::vector< std::string > &matchain) const | PLMD::ActionWithVector | inlinevirtual |
| getArgument(const unsigned n) const | PLMD::ActionWithArguments | inline |
| getArguments() const | PLMD::ActionWithArguments | inlinevirtual |
| getBox() const | PLMD::ActionAtomistic | inline |
| getCharge(int i) const | PLMD::ActionAtomistic | inline |
| getComponent(const std::string &name) const | PLMD::ActionWithValue | private |
| getComponentsList() const | PLMD::ActionWithValue | |
| getComponentsVector() const | PLMD::ActionWithValue | |
| getConstPntrToComponent(int i) const | PLMD::ActionWithValue | protected |
| getCPT() const | PLMD::Action | |
| getDefaultString() const | PLMD::Action | inline |
| getDependencies() const | PLMD::Action | inline |
| getEnergy() const | PLMD::ActionAtomistic | inline |
| getExchangeStep() const | PLMD::Action | |
| getFirstActionInChain() const | PLMD::ActionWithVector | |
| getFirstActionInChain() | PLMD::ActionWithVector | |
| getForce(const std::pair< std::size_t, std::size_t > &a) const | PLMD::ActionAtomistic | inline |
| getForcesToApply() const | PLMD::ActionWithValue | inlineprotected |
| getForceTasks(std::vector< unsigned > &force_tasks) const | PLMD::ActionWithVector | private |
| getGlobalPosition(const std::pair< std::size_t, std::size_t > &) const | PLMD::ActionAtomistic | inline |
| getGradient(const unsigned &ind, Vector &deriv, std::map< AtomNumber, Vector > &gradients) const | PLMD::ActionAtomistic | |
| getKBoltzmann() const | PLMD::Action | protected |
| getkBT() | PLMD::Action | |
| getKeyword(const std::string &key) | PLMD::Action | |
| getLabel() const | PLMD::Action | inline |
| getListOfActiveTasks(ActionWithVector *action) | PLMD::ActionWithVector | protected |
| getMass(int i) const | PLMD::ActionAtomistic | inline |
| getMatrixColumnTitles(std::vector< std::string > &argnames) const | PLMD::ActionWithValue | virtual |
| getName() const | PLMD::Action | inline |
| getNumberOfArguments() const | PLMD::ActionWithArguments | inlinevirtual |
| getNumberOfAtoms() const | PLMD::ActionAtomistic | inline |
| getNumberOfComponents() const | PLMD::ActionWithValue | inline |
| getNumberOfDerivatives() override | PLMD::colvar::MultiColvarTemplate< T > | virtual |
| getNumberOfStoredValues(Value *startat, unsigned &nvals, const unsigned &astart, const std::vector< Value * > &stopat) | PLMD::ActionWithVector | private |
| getNumberOfStreamedDerivatives(unsigned &nderivatives, Value *stopat) | PLMD::ActionWithVector | |
| getNumberOfStreamedQuantities(const std::string &headstr, unsigned &nquants, unsigned &nmat, unsigned &maxcol, unsigned &nbookeeping) | PLMD::ActionWithVector | private |
| getNumberOfTasks(unsigned &ntasks) | PLMD::ActionWithVector | virtual |
| getOutputQuantity(const unsigned j) const | PLMD::ActionWithValue | inline |
| getOutputQuantity(const std::string &name) const | PLMD::ActionWithValue | inline |
| getPbc() const | PLMD::ActionAtomistic | inline |
| getPntrToArgument(const unsigned n) const | PLMD::ActionWithArguments | inline |
| getPntrToComponent(int i) | PLMD::ActionWithValue | protected |
| getPntrToComponent(const std::string &name) | PLMD::ActionWithValue | protected |
| getPntrToValue() | PLMD::ActionWithValue | inlineprotected |
| getPosition(int) const | PLMD::ActionAtomistic | inline |
| getPositions() const | PLMD::ActionAtomistic | inline |
| getProjection(unsigned i, unsigned j) const | PLMD::ActionWithArguments | |
| getRestart() const | PLMD::Action | inline |
| getSizeOfBuffer(const unsigned &nactive_tasks, unsigned &bufsize) | PLMD::ActionWithVector | private |
| getStep() const | PLMD::Action | |
| getTime() const | PLMD::Action | |
| getTimeStep() const | PLMD::Action | |
| getTotAtoms() const | PLMD::ActionAtomistic | |
| getUnique() const | PLMD::ActionAtomistic | inline |
| getUniqueLocal() const | PLMD::ActionAtomistic | inline |
| getUnits() const | PLMD::Action | protected |
| getValueIndices(const AtomNumber &i) const | PLMD::ActionAtomistic | protected |
| getVirial() const | PLMD::ActionAtomistic | |
| hasStoredArguments() const | PLMD::ActionWithVector | |
| indexes | PLMD::ActionAtomistic | private |
| interpretArgumentList(const std::vector< std::string > &c, const ActionSet &as, Action *action, std::vector< Value * > &arg) | PLMD::ActionWithArguments | static |
| interpretAtomList(std::vector< std::string > &strings, std::vector< AtomNumber > &t) | PLMD::ActionAtomistic | |
| isActive() const | PLMD::Action | inline |
| isInSubChain(unsigned &nder) | PLMD::ActionWithVector | inlinevirtual |
| isOptionOn(const std::string &s) const | PLMD::Action | inline |
| keywords | PLMD::Action | |
| label | PLMD::Action | private |
| line | PLMD::Action | private |
| lockRequestArguments | PLMD::ActionWithArguments | private |
| lockRequestAtoms | PLMD::ActionAtomistic | private |
| lockRequests() override | PLMD::ActionWithVector | virtual |
| log | PLMD::Action | |
| makeWhole() | PLMD::ActionAtomistic | |
| masses | PLMD::ActionAtomistic | private |
| masv | PLMD::ActionAtomistic | private |
| mode | PLMD::colvar::MultiColvarTemplate< T > | private |
| modifyForceOnEnergy() | PLMD::ActionAtomistic | inline |
| multi_sim_comm | PLMD::Action | |
| MultiColvarTemplate(const ActionOptions &) | PLMD::colvar::MultiColvarTemplate< T > | explicit |
| name | PLMD::Action | private |
| never_activate | PLMD::Action | private |
| never_reduce_tasks | PLMD::ActionWithVector | private |
| noAnalyticalDerivatives(Keywords &keys) | PLMD::ActionWithValue | static |
| noderiv | PLMD::ActionWithValue | private |
| numericalDerivatives | PLMD::ActionWithValue | private |
| operator=(const Action &a)=delete | PLMD::Action | private |
| options | PLMD::Action | private |
| parse(const std::string &key, T &t) | PLMD::Action | |
| parseArgumentList(const std::string &key, std::vector< Value * > &args) | PLMD::ActionWithArguments | |
| parseArgumentList(const std::string &key, int i, std::vector< Value * > &args) | PLMD::ActionWithArguments | |
| 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 | |
| pbc | PLMD::ActionAtomistic | private |
| pbc_fwd | PLMD::ActionAtomistic | private |
| pbcApply(std::vector< Vector > &dlist, unsigned max_index=0) const | PLMD::ActionAtomistic | |
| pbcDistance(const Vector &, const Vector &) const | PLMD::ActionAtomistic | inline |
| performTask(const unsigned &, MultiValue &) const override | PLMD::colvar::MultiColvarTemplate< T > | virtual |
| plumed | PLMD::Action | |
| positions | PLMD::ActionAtomistic | private |
| prepare() override | PLMD::ActionWithVector | virtual |
| readAtomsFromPDB(const PDB &pdb) override | PLMD::ActionAtomistic | virtual |
| reallyBuildArgumentStore(const unsigned &argstart) | PLMD::ActionWithVector | private |
| reduce_tasks | PLMD::ActionWithVector | private |
| registerKeywords(Keywords &) | PLMD::colvar::MultiColvarTemplate< T > | static |
| replica_index | PLMD::Action | private |
| requestArguments(const std::vector< Value * > &arg) | PLMD::ActionWithArguments | |
| requestAtoms(const std::vector< AtomNumber > &a, const bool clearDep=true) | PLMD::ActionAtomistic | |
| requestExtraDependencies(const std::vector< Value * > &extra) | PLMD::ActionWithArguments | |
| restart | PLMD::Action | private |
| retrieveAtoms(const bool &force=false) override | PLMD::ActionWithVector | virtual |
| runAllTasks() | PLMD::ActionWithVector | protected |
| runFinalJobs() | PLMD::Action | inlinevirtual |
| runInSerial() const | PLMD::ActionWithVector | inlineprotected |
| runTask(const unsigned &taskno, MultiValue &myvals) const | PLMD::ActionWithVector | private |
| serial | PLMD::ActionWithVector | private |
| setExtraCV(const std::string &name) | PLMD::ActionAtomistic | protected |
| setForcesOnAtoms(const std::vector< double > &forcesToApply, unsigned &ind) | PLMD::ActionAtomistic | |
| setForcesOnCell(const std::vector< double > &forcesToApply, unsigned &ind) | PLMD::ActionAtomistic | |
| setForcesOnCell(const double *forcesToApply, std::size_t size, unsigned &ind) | PLMD::ActionAtomistic | |
| setGlobalPosition(const std::pair< std::size_t, std::size_t > &, const Vector &pos) | PLMD::ActionAtomistic | inline |
| setGradients(Value *myval, unsigned &start) const | PLMD::ActionWithArguments | |
| setGradientsIfNeeded() | PLMD::ActionWithValue | virtual |
| setNotPeriodic() | PLMD::ActionWithValue | |
| setOption(const std::string &s) | PLMD::Action | virtual |
| setPeriodic(const std::string &min, const std::string &max) | PLMD::ActionWithValue | |
| setupConstantValues(const bool &have_atoms) | PLMD::Action | |
| setupStreamedComponents(const std::string &headstr, unsigned &nquants, unsigned &nmat, unsigned &maxcol, unsigned &nbookeeping) override | PLMD::colvar::MultiColvarTemplate< T > | virtual |
| setValue(const double &d) | PLMD::ActionWithValue | inlineprotected |
| setValue(Value *, double) | PLMD::ActionWithValue | |
| switchTaskReduction(const bool &task_reduction, ActionWithVector *aselect) | PLMD::ActionWithVector | inlinevirtual |
| task_control_list | PLMD::ActionWithVector | private |
| taskIsActive(const unsigned ¤t, int &flag) const | PLMD::ActionWithVector | private |
| timestep | PLMD::Action | private |
| turnOnDerivatives() | PLMD::ActionWithValue | virtual |
| unique | PLMD::ActionAtomistic | private |
| unique_local | PLMD::ActionAtomistic | private |
| unique_local_needs_update | PLMD::ActionAtomistic | private |
| unlockRequests() override | PLMD::ActionWithVector | virtual |
| update() | PLMD::Action | inlinevirtual |
| update_from | PLMD::Action | private |
| update_until | PLMD::Action | private |
| updateAdditionalIndices(const unsigned &ostrn, MultiValue &myvals) const | PLMD::ActionWithVector | inlinevirtual |
| updateForceTasksFromValue(const Value *myval, std::vector< unsigned > &force_tasks) const | PLMD::ActionWithVector | virtual |
| updateTaskListReductionStatus() | PLMD::ActionWithVector | protected |
| updateTaskReductionFlag(bool &head_reduce_tasks) | PLMD::ActionWithVector | private |
| updateUniqueLocal(const bool &useunique, const std::vector< int > &g2l) | PLMD::ActionAtomistic | private |
| useCustomisableComponents(Keywords &keys) | PLMD::ActionWithValue | static |
| useNumericalDerivatives() | PLMD::ActionWithValue | inline |
| usepbc | PLMD::colvar::MultiColvarTemplate< T > | private |
| usingNaturalUnits() const | PLMD::Action | protected |
| valsToForce | PLMD::ActionWithValue | private |
| value_depends | PLMD::ActionAtomistic | private |
| values | PLMD::ActionWithValue | private |
| warning(const std::string &msg) | PLMD::Action | |
| wholemolecules | PLMD::colvar::MultiColvarTemplate< T > | private |
| writeInGraph() const | PLMD::Action | virtual |
| xpos | PLMD::ActionAtomistic | private |
| ypos | PLMD::ActionAtomistic | private |
| zpos | PLMD::ActionAtomistic | private |
| ~Action() | PLMD::Action | virtual |
| ~ActionAtomistic() | PLMD::ActionAtomistic | |
| ~ActionWithArguments() | PLMD::ActionWithArguments | inlinevirtual |
| ~ActionWithValue() | PLMD::ActionWithValue | |
| ~ActionWithVector() | PLMD::ActionWithVector | virtual |
1.8.17