►CPLMD::GridBase::AcceleratorBase | Auxiliary class for accelerating grid calculations |
CPLMD::Accelerator< dimension_ > | |
CPLMD::GridBase::AcceleratorHandler | Auxiliary class for managing AcceleratorBase |
►CPLMD::Action | Base class for all the input Actions |
►CPLMD::ActionAnyorder | |
CPLMD::generic::Include | Provides the keyword INCLUDE |
CPLMD::GenericMolInfo | |
CPLMD::setup::Load | Provides the keyword LOAD |
►CPLMD::ActionAtomistic | |
►CPLMD::ActionWithVector | |
►CPLMD::ActionWithMatrix | |
►CPLMD::adjmat::AdjacencyMatrixBase | |
CPLMD::adjmat::BridgeMatrix | Provides the keyword BRIDGE_MATRIX |
CPLMD::adjmat::ContactMatrix | Provides the keyword CONTACT_MATRIX_PROPER |
CPLMD::adjmat::DistanceMatrix | Provides the keyword DISTANCE_MATRIX |
CPLMD::adjmat::HbondMatrix | Provides the keyword HBOND_MATRIX |
CPLMD::adjmat::TopologyMatrix | Provides the keyword TOPOLOGY_MATRIX |
CPLMD::pamm::HBPammMatrix | Provides the keyword HBPAMM_MATRIX |
CPLMD::adjmat::Neighbors | Provides the keyword NEIGHBORS |
CPLMD::adjmat::TorsionsMatrix | Provides the keyword TORSIONS_MATRIX |
CPLMD::crystdistrib::QuaternionBondProductMatrix | Provides the keyword QUATERNION_BOND_PRODUCT_MATRIX |
CPLMD::crystdistrib::QuaternionProductMatrix | Provides the keyword QUATERNION_PRODUCT_MATRIX |
CPLMD::function::FunctionOfMatrix< T > | |
CPLMD::matrixtools::MatrixTimesMatrix | Provides the keyword MATRIX_PRODUCT |
CPLMD::matrixtools::MatrixTimesVector | Provides the keyword MATRIX_VECTOR_PRODUCT |
CPLMD::matrixtools::OuterProduct | Provides the keyword OUTER_PRODUCT |
CPLMD::matrixtools::Voronoi | Provides the keyword VORONOI |
CPLMD::valtools::VStack | Provides the keyword VSTACK |
CPLMD::colvar::MultiColvarTemplate< T > | |
CPLMD::colvar::RMSDVector | Provides the keyword RMSD_VECTOR |
CPLMD::dimred::ProjectPoints | Provides the keyword PROJECT_POINTS |
CPLMD::function::FunctionOfVector< T > | |
►CPLMD::gridtools::ActionWithGrid | |
►CPLMD::contour::ContourFindingBase | |
CPLMD::contour::FindContour | Provides the keyword FIND_CONTOUR |
CPLMD::contour::FindContourSurface | Provides the keyword FIND_CONTOUR_SURFACE |
CPLMD::contour::FindSphericalContour | Provides the keyword FIND_SPHERICAL_CONTOUR |
CPLMD::fourier::FourierTransform | Provides the keyword FOURIER_TRANSFORM |
CPLMD::gridtools::FindGridOptimum | Provides the keyword FIND_GRID_MAXIMUM |
CPLMD::gridtools::FunctionOfGrid< T > | |
CPLMD::gridtools::InterpolateGrid | Provides the keyword INTERPOLATE_GRID |
CPLMD::gridtools::KDE | Provides the keyword KDE |
CPLMD::gridtools::ReadGridInSetup | Provides the keyword REFERENCE_GRID |
CPLMD::mapping::GeometricPath | Provides the keyword GEOMETRIC_PATH |
CPLMD::refdist::MatrixProductDiagonal | Provides the keyword MATRIX_PRODUCT_DIAGONAL |
CPLMD::secondarystructure::SecondaryStructureRMSD | Base action for calculating things like AlphRMSD, AntibetaRMSD, etc |
CPLMD::symfunc::ThreeBodyGFunctions | Provides the keyword GSYMFUNC_THREEBODY |
►CPLMD::volumes::ActionVolume | |
CPLMD::volumes::VolumeAround | Provides the keyword AROUND_CALC |
CPLMD::volumes::VolumeCavity | Provides the keyword CAVITY_CALC |
CPLMD::volumes::VolumeInCylinder | Provides the keyword INCYLINDER_CALC |
CPLMD::volumes::VolumeInEnvelope | Provides the keyword INENVELOPE_CALC |
CPLMD::volumes::VolumeInSphere | Provides the keyword INSPHERE_CALC |
CPLMD::volumes::VolumeTetrapore | Provides the keyword TETRAHEDRALPORE_CALC |
►CPLMD::ActionWithVirtualAtom | Class to add a single virtual atom to the system |
CPLMD::vatom::Center | Provides the keyword CENTER_FAST |
CPLMD::vatom::FixedAtom | Provides the keyword FIXEDATOM |
CPLMD::vatom::Ghost | Provides the keyword GHOST |
►CPLMD::Colvar | |
CPLMD::colvar::Angle | Provides the keyword ANGLE_SCALAR |
CPLMD::colvar::Cell | Provides the keyword CELL |
CPLMD::colvar::ColvarFake | Provides the keyword FAKE |
CPLMD::colvar::ContactMap | Provides the keyword CONTACTMAP |
►CPLMD::colvar::CoordinationBase | |
CPLMD::colvar::Coordination | Provides the keyword COORDINATION |
CPLMD::colvar::DHEnergy | Provides the keyword DHENERGY |
CPLMD::colvar::GHBFIX | Provides the keyword GHBFIX |
CPLMD::colvar::DihedralCorrelation | Provides the keyword DIHEDRAL_CORRELATION_SCALAR |
CPLMD::colvar::Dimer | Provides the keyword <a href="../../user-doc/html/_"_d_i_m_e_r.html"> "DIMER |
CPLMD::colvar::Dipole | Provides the keyword DIPOLE_SCALAR |
CPLMD::colvar::Distance | Provides the keyword DISTANCE_SCALAR |
CPLMD::colvar::EEFSolv | Provides the keyword EEFSOLV |
CPLMD::colvar::ERMSD | Provides the keyword ERMSD |
CPLMD::colvar::Gyration | Provides the keyword GYRATION_FAST |
►CPLMD::colvar::PathMSDBase | |
CPLMD::colvar::PathMSD | Provides the keyword PATHMSD |
CPLMD::colvar::PropertyMap | Provides the keyword PROPERTYMAP |
CPLMD::colvar::PCARMSD | Provides the keyword PCARMSD |
CPLMD::colvar::Plane | Provides the keyword PLANE_SCALAR |
CPLMD::colvar::Position | Provides the keyword POSITION_SCALAR |
CPLMD::colvar::ProjectionOnAxis | Provides the keyword PROJECTION_ON_AXIS |
CPLMD::colvar::Puckering | Provides the keyword PUCKERING |
CPLMD::colvar::RMSD | Provides the keyword RMSD_SCALAR |
CPLMD::colvar::SelectMassCharge | Provides the keyword MASS_SCALAR |
CPLMD::colvar::Template | Provides the keyword TEMPLATE |
CPLMD::colvar::Torsion | Provides the keyword TORSION_SCALAR |
CPLMD::colvar::Volume | Provides the keyword VOLUME |
CPLMD::crystdistrib::Quaternion | Provides the keyword QUATERNION_SCALAR |
CPLMD::funnel::FUNNEL_PS | Provides the keyword FUNNEL_PS |
CPLMD::isdb::FretEfficiency | Provides the keyword FRET |
CPLMD::isdb::Shadow | Provides the keyword SHADOW |
CPLMD::maze::Loss | Provides the keyword <a href="../../user-doc/html/_"_m_a_z_e__l_o_s_s.html"> "MAZE_LOSS |
►CPLMD::maze::Optimizer | Base class for implementing optimizers for ligand unbinding |
CPLMD::maze::Memetic | Provides the keyword <a href="../../user-doc/html/_"_m_a_z_e__m_e_m_e_t_i_c__s_a_m_p_l_i_n_g.html"> "MAZE_MEMETIC_SAMPLING |
CPLMD::maze::Random_Acceleration_MD | Provides the keyword <a href="../../user-doc/html/_"_m_a_z_e__r_a_n_d_o_m__a_c_c_e_l_e_r_a_t_i_o_n__m_d.html"> "MAZE_RANDOM_ACCELERATION_MD |
CPLMD::maze::Random_Walk | Provides the keyword <a href="../../user-doc/html/_"_m_a_z_e__r_a_n_d_o_m__w_a_l_k.html"> "MAZE_RANDOM_WALK |
CPLMD::maze::Simulated_Annealing | Provides the keyword <a href="../../user-doc/html/_"_m_a_z_e__s_i_m_u_l_a_t_e_d__a_n_n_e_a_l_i_n_g.html"> "MAZE_SIMULATED_ANNEALING |
CPLMD::maze::Steered_MD | Provides the keyword <a href="../../user-doc/html/_"_m_a_z_e__s_t_e_e_r_e_d__m_d.html"> "MAZE_STEERED_MD |
CPLMD::membranefusion::fusionPoreExpansionP | Provides the keyword <a href="../../user-doc/html/_"_f_u_s_i_o_n_p_o_r_e_e_x_p_a_n_s_i_o_n_p.html"> "FUSIONPOREEXPANSIONP |
CPLMD::membranefusion::fusionPoreNucleationP | Provides the keyword <a href="../../user-doc/html/_"_f_u_s_i_o_n_p_o_r_e_n_u_c_l_e_a_t_i_o_n_p.html"> "FUSIONPORENUCLEATIONP |
CPLMD::membranefusion::memFusionP | Provides the keyword <a href="../../user-doc/html/_"_m_e_m_f_u_s_i_o_n_p.html"> "MEMFUSIONP |
CPLMD::piv::PIV | Provides the keyword PIV |
CPLMD::s2cm::S2ContactModel | Provides the keyword S2CM |
CPLMD::sasa::SASA_HASEL | Provides the keyword SASA_HASEL |
CPLMD::sasa::SASA_LCPO | Provides the keyword SASA_LCPO |
CPLMD::sizeshape::position_linear_proj | Provides the keyword <a href="../../user-doc/html/_"_s_i_z_e_s_h_a_p_e__p_o_s_i_t_i_o_n__l_i_n_e_a_r__p_r_o_j.html"> "SIZESHAPE_POSITION_LINEAR_PROJ |
CPLMD::sizeshape::position_maha_dist | Provides the keyword SIZESHAPE_POSITION_MAHA_DIST |
►CPLMD::contour::DistanceFromContourBase | |
CPLMD::contour::DistanceFromContour | Provides the keyword DISTANCE_FROM_CONTOUR |
CPLMD::contour::DistanceFromSphericalContour | Provides the keyword DISTANCE_FROM_SPHERICAL_CONTOUR |
CPLMD::generic::DumpAtoms | Provides the keyword DUMPATOMS |
CPLMD::generic::DumpMassCharge | Provides the keyword DUMPMASSCHARGE |
CPLMD::generic::FitToTemplate | Provides the keyword FIT_TO_TEMPLATE |
CPLMD::generic::Plumed | Provides the keyword PLUMED |
CPLMD::generic::PrintNDX | Provides the keyword PRINT_NDX |
CPLMD::generic::ResetCell | Provides the keyword RESET_CELL |
CPLMD::generic::WholeMolecules | Provides the keyword WHOLEMOLECULES |
CPLMD::generic::WrapAround | Provides the keyword WRAPAROUND |
CPLMD::GenericMolInfo | |
CPLMD::Group | Provides the keyword GROUP |
CPLMD::isdb::EMMI | Provides the keyword EMMI |
►CPLMD::isdb::MetainferenceBase | |
CPLMD::isdb::CS2Backbone | Provides the keyword CS2BACKBONE |
CPLMD::isdb::JCoupling | Provides the keyword <a href="../../user-doc/html/_"_j_c_o_u_p_l_i_n_g.html"> "JCOUPLING |
CPLMD::isdb::NOE | Provides the keyword NOE |
CPLMD::isdb::PRE | Provides the keyword PRE |
CPLMD::isdb::RDC | Provides the keyword RDC |
CPLMD::isdb::SAXS | Provides the keyword SAXS |
CPLMD::metatensor::MetatensorPlumedAction | Provides the keyword <a href="../../user-doc/html/_"_m_e_t_a_t_e_n_s_o_r.html"> "METATENSOR |
►CPLMD::ActionPilot | |
CPLMD::ActionToGetData | Provides the keyword GET |
►CPLMD::bias::Bias | |
CPLMD::bias::ABMD | Provides the keyword ABMD |
CPLMD::bias::BiasValue | Provides the keyword BIASVALUE |
CPLMD::bias::ExtendedLagrangian | Provides the keyword EXTENDED_LAGRANGIAN |
CPLMD::bias::External | Provides the keyword EXTERNAL |
CPLMD::bias::LWalls | Provides the keyword LOWER_WALLS_SCALAR |
CPLMD::bias::MaxEnt | Provides the keyword MAXENT |
CPLMD::bias::MetaD | Provides the keyword METAD |
CPLMD::bias::MovingRestraint | Provides the keyword MOVINGRESTRAINT |
CPLMD::bias::PBMetaD | Provides the keyword PBMETAD |
CPLMD::bias::Restraint | Provides the keyword RESTRAINT_SCALAR |
CPLMD::bias::UWalls | Provides the keyword UPPER_WALLS_SCALAR |
CPLMD::eds::EDS | Provides the keyword <a href="../../user-doc/html/_"_e_d_s.html"> "EDS |
CPLMD::fisst::FISST | Provides the keyword FISST |
CPLMD::funnel::Funnel | Provides the keyword FUNNEL |
CPLMD::isdb::Caliber | Provides the keyword CALIBER |
CPLMD::isdb::Metainference | Provides the keyword METAINFERENCE |
CPLMD::isdb::Rescale | Provides the keyword RESCALE |
CPLMD::logmfd::LogMFD | Class for LogMFD parameters, variables and subroutines |
CPLMD::maze::OptimizerBias | Provides the keyword <a href="../../user-doc/html/_"_m_a_z_e__o_p_t_i_m_i_z_e_r__b_i_a_s.html"> "MAZE_OPTIMIZER_BIAS |
CPLMD::opes::OPESexpanded | Provides the keyword OPES_EXPANDED |
CPLMD::opes::OPESmetad< mode > | |
►CPLMD::ves::VesBias | |
CPLMD::ves::VesLinearExpansion | Provides the keyword VES_LINEAR_EXPANSION |
CPLMD::ves::VesDeltaF | Provides the keyword VES_DELTA_F |
CPLMD::contour::DumpContour | Provides the keyword DUMPCONTOUR |
CPLMD::generic::Accumulate | Provides the keyword ACCUMULATE |
CPLMD::generic::Collect | Provides the keyword COLLECT |
CPLMD::generic::Committor | Provides the keyword COMMITTOR |
CPLMD::generic::Debug | Provides the keyword DEBUG |
CPLMD::generic::DumpAtoms | Provides the keyword DUMPATOMS |
CPLMD::generic::DumpDerivatives | Provides the keyword DUMPDERIVATIVES |
CPLMD::generic::DumpForces | Provides the keyword DUMPFORCES |
CPLMD::generic::DumpMassCharge | Provides the keyword DUMPMASSCHARGE |
CPLMD::generic::DumpPDB | Provides the keyword DUMPPDB |
CPLMD::generic::DumpProjections | Provides the keyword DUMPPROJECTIONS |
CPLMD::generic::DumpVector | Provides the keyword DUMPVECTOR |
CPLMD::generic::EffectiveEnergyDrift | Provides the keyword EFFECTIVE_ENERGY_DRIFT |
CPLMD::generic::FitToTemplate | Provides the keyword FIT_TO_TEMPLATE |
CPLMD::generic::Flush | Provides the keyword FLUSH |
CPLMD::generic::Plumed | Provides the keyword PLUMED |
CPLMD::generic::Print | Provides the keyword PRINT |
CPLMD::generic::PrintNDX | Provides the keyword PRINT_NDX |
CPLMD::generic::Read | Provides the keyword READ |
CPLMD::generic::ResetCell | Provides the keyword RESET_CELL |
CPLMD::generic::UpdateIf | Provides the keyword UPDATE_IF |
CPLMD::generic::WholeMolecules | Provides the keyword WHOLEMOLECULES |
CPLMD::generic::WrapAround | Provides the keyword WRAPAROUND |
CPLMD::GenericMolInfo | |
CPLMD::gridtools::DumpGrid | Provides the keyword DUMPCUBE |
CPLMD::mapping::PathDisplacements | Provides the keyword AVERAGE_PATH_DISPLACEMENT |
CPLMD::mapping::PathReparameterization | Provides the keyword REPARAMETERIZE_PATH |
►CPLMD::ves::Optimizer | |
CPLMD::ves::Opt_Adam | Provides the keyword OPT_ADAM |
CPLMD::ves::Opt_BachAveragedSGD | Provides the keyword OPT_AVERAGED_SGD |
CPLMD::ves::Opt_Dummy | Provides the keyword OPT_DUMMY |
CPLMD::ves::Opt_RobbinsMonroSGD | Provides the keyword OPT_ROBBINS_MONRO_SGD |
►CPLMD::ActionSetup | |
CPLMD::setup::Restart | Provides the keyword RESTART |
CPLMD::setup::Units | Provides the keyword UNITS |
►CPLMD::ActionShortcut | |
CPLMD::adjmat::Bridge | Provides the keyword BRIDGE |
CPLMD::adjmat::ContactMatrixShortcut | Provides the keyword CONTACT_MATRIX |
CPLMD::bias::RestraintShortcut | Provides the keyword RESTRAINT |
CPLMD::bias::Walls | Provides the keyword UPPER_WALLS |
CPLMD::clusters::ClusterDiameter | Provides the keyword CLUSTER_DIAMETER |
CPLMD::clusters::ClusterDistributionShortcut | Provides the keyword CLUSTER_DISTRIBUTION |
CPLMD::clusters::ClusterNatoms | Provides the keyword CLUSTER_NATOMS |
CPLMD::clusters::ClusterProperties | Provides the keyword CLUSTER_PROPERTIES |
CPLMD::clusters::ClusterWithSurface | Provides the keyword CLUSTER_WITHSURFACE |
CPLMD::clusters::OutputCluster | Provides the keyword OUTPUT_CLUSTER |
CPLMD::colvar::ColvarShortcut< T > | |
CPLMD::colvar::DRMSD | Provides the keyword DRMSD |
CPLMD::colvar::ExtraCV | Provides the keyword EXTRACV |
CPLMD::colvar::GyrationShortcut | Provides the keyword GYRATION |
CPLMD::colvar::MultiRMSD | Provides the keyword MULTI_RMSD |
CPLMD::colvar::RMSDShortcut | Provides the keyword RMSD |
CPLMD::crystdistrib::BopsShortcut | Provides the keyword BOPS |
CPLMD::crystdistrib::DopsShortcut | Provides the keyword DOPS |
CPLMD::crystdistrib::RopsShortcut | Provides the keyword ROPS |
CPLMD::dimred::ClassicalMultiDimensionalScaling | Provides the keyword CLASSICAL_MDS |
CPLMD::dimred::PCA | Provides the keyword PCA |
CPLMD::dimred::SketchMap | Provides the keyword SKETCHMAP |
CPLMD::dimred::SketchMapProjection | Provides the keyword SKETCHMAP_PROJECTION |
CPLMD::envsim::EnvironmentSimilarity | Provides the keyword ENVIRONMENTSIMILARITY |
CPLMD::function::FunctionShortcut< T > | |
CPLMD::function::Product | Provides the keyword PRODUCT |
CPLMD::generic::Average | Provides the keyword AVERAGE |
CPLMD::generic::MassChargeInput | Provides the keyword READMASSCHARGE |
CPLMD::generic::Ones | Provides the keyword ONES |
CPLMD::generic::PDB2Constant | Provides the keyword PDB2CONSTANT |
CPLMD::gridtools::ConvertToFES | Provides the keyword CONVERT_TO_FES |
CPLMD::gridtools::EvaluateFunctionOnGrid | Provides the keyword EVALUATE_FUNCTION_FROM_GRID |
CPLMD::gridtools::Gradient | Provides the keyword GRADIENT |
CPLMD::gridtools::Histogram | Provides the keyword HISTOGRAM |
CPLMD::gridtools::KLEntropy | Provides the keyword KL_ENTROPY |
CPLMD::gridtools::MultiColvarDensity | Provides the keyword MULTICOLVARDENS |
CPLMD::gridtools::PairEntropies | Provides the keyword PAIRENTROPIES |
CPLMD::gridtools::PairEntropy | Provides the keyword PAIRENTROPY |
CPLMD::gridtools::RDF | Provides the keyword RDF |
CPLMD::landmarks::CollectFrames | Provides the keyword COLLECT_FRAMES |
CPLMD::landmarks::LandmarkSelection | Provides the keyword LANDMARK_SELECT_STRIDE |
CPLMD::landmarks::LogSumExp | Provides the keyword LOGSUMEXP |
CPLMD::mapping::AdaptivePath | Provides the keyword ADAPTIVE_PATH |
CPLMD::mapping::GeometricPathShortcut | Provides the keyword GPATH |
CPLMD::mapping::Path | Provides the keyword PATH |
CPLMD::mapping::PCAVars | Provides the keyword PCAVARS |
CPLMD::matrixtools::CovarianceMatrix | Provides the keyword COVARIANCE_MATRIX |
CPLMD::matrixtools::Determinant | Provides the keyword DETERMINANT |
CPLMD::multicolvar::AlphaBeta | Provides the keyword ALPHABETA |
CPLMD::multicolvar::Angles | Provides the keyword ANGLES |
CPLMD::multicolvar::CoordAngles | Provides the keyword COORD_ANGLES |
CPLMD::multicolvar::Dihcor | Provides the keyword DIHCOR |
CPLMD::multicolvar::Distances | Provides the keyword DISTANCES |
CPLMD::multicolvar::DumpMultiColvar | Provides the keyword DUMPMULTICOLVAR |
CPLMD::multicolvar::InPlaneDistances | Provides the keyword INPLANEDISTANCES |
CPLMD::multicolvar::MFilterLess | Provides the keyword MFILTER_LESS |
CPLMD::multicolvar::MFilterMore | Provides the keyword MFILTER_MORE |
CPLMD::multicolvar::PlaneShortcut | Provides the keyword PLANES |
CPLMD::multicolvar::Torsions | Provides the keyword TORSIONS |
CPLMD::multicolvar::UWalls | Provides the keyword UWALLS |
CPLMD::multicolvar::XAngle | Provides the keyword XANGLES |
CPLMD::multicolvar::XYTorsions | Provides the keyword XYTORSIONS |
CPLMD::pamm::HBPammShortcut | Provides the keyword HBPAMM_SD |
CPLMD::pamm::PAMM | Provides the keyword PAMM |
CPLMD::refdist::Displacement | Provides the keyword DISPLACEMENT |
CPLMD::refdist::EuclideanDistance | Provides the keyword EUCLIDEAN_DISTANCE |
CPLMD::refdist::Kernel | Provides the keyword KERNEL |
CPLMD::refdist::MahalanobisDistance | Provides the keyword MAHALANOBIS_DISTANCE |
CPLMD::refdist::NormalizedEuclideanDistance | Provides the keyword NORMALIZED_EUCLIDEAN_DISTANCE |
CPLMD::secondarystructure::AlphaRMSD | Provides the keyword ALPHARMSD |
CPLMD::secondarystructure::AntibetaRMSD | Provides the keyword ANTIBETARMSD |
CPLMD::secondarystructure::ParabetaRMSD | Provides the keyword PARABETARMSD |
CPLMD::sprint::Sprint | Provides the keyword SPRINT |
CPLMD::symfunc::AngularTetra | Provides the keyword TETRA_ANGULAR |
CPLMD::symfunc::AtomicSMAC | Provides the keyword ATOMIC_SMAC |
CPLMD::symfunc::CoordinationNumbers | Provides the keyword COORDINATIONNUMBER |
CPLMD::symfunc::CoordShellVectorFunction | Provides the keyword FCCUBIC |
CPLMD::symfunc::HexacticParameter | Provides the keyword HEXACTIC_PARAMETER |
CPLMD::symfunc::LocalAverage | Provides the keyword LOCAL_AVERAGE |
CPLMD::symfunc::LocalCrystallinity | Provides the keyword LOCAL_CRYSTALINITY |
CPLMD::symfunc::LocalSteinhardt | Provides the keyword LOCAL_Q1 |
CPLMD::symfunc::RadialTetra | Provides the keyword TETRA_RADIAL |
CPLMD::symfunc::SMAC | Provides the keyword SMAC |
CPLMD::symfunc::Steinhardt | Provides the keyword Q1 |
CPLMD::valtools::SelectComponents | Provides the keyword SELECT_COMPONENTS |
CPLMD::vatom::CenterShortcut | Provides the keyword CENTER |
CPLMD::volumes::Density | Provides the keyword DENSITY |
CPLMD::volumes::VolumeShortcut< v > | |
CPLMD::wham::WhamHistogram | Provides the keyword WHAM_HISTOGRAM |
CPLMD::wham::WhamWeights | Provides the keyword WHAM_WEIGHTS |
►CPLMD::ActionWithArguments | |
CPLMD::ActionToGetData | Provides the keyword GET |
CPLMD::ActionWithVector | |
CPLMD::bias::Bias | |
►CPLMD::bias::ReweightBase | |
CPLMD::bias::ReweightBias | Provides the keyword REWEIGHT_BIAS |
CPLMD::bias::ReweightMetad | Provides the keyword REWEIGHT_METAD |
CPLMD::bias::ReweightTemperaturePressure | Provides the keyword REWEIGHT_TEMP_PRESS |
CPLMD::clusters::ClusterDistribution | Provides the keyword CLUSTER_DISTRIBUTION_CALC |
CPLMD::clusters::ClusterWeights | Provides the keyword CLUSTER_WEIGHTS |
CPLMD::contour::DistanceFromContourBase | |
CPLMD::contour::DumpContour | Provides the keyword DUMPCONTOUR |
CPLMD::dimred::ArrangePoints | Provides the keyword ARRANGE_POINTS |
►CPLMD::function::Function | |
CPLMD::function::annfunc::ANN | |
CPLMD::function::Ensemble | Provides the keyword ENSEMBLE |
CPLMD::function::FuncPathGeneral | Provides the keyword <a href="../../user-doc/html/_"_f_u_n_c_p_a_t_h_g_e_n_e_r_a_l.html"> "FUNCPATHGENERAL |
CPLMD::function::FuncPathMSD | Provides the keyword FUNCPATHMSD |
CPLMD::function::FuncSumHills | Provides the keyword FUNCSUMHILLS |
CPLMD::function::FunctionOfScalar< T > | |
CPLMD::function::LocalEnsemble | Provides the keyword LOCALENSEMBLE |
CPLMD::function::Stats | Provides the keyword STATS |
CPLMD::isdb::Select | Provides the keyword SELECT |
CPLMD::generic::Accumulate | Provides the keyword ACCUMULATE |
CPLMD::generic::Collect | Provides the keyword COLLECT |
CPLMD::generic::Committor | Provides the keyword COMMITTOR |
CPLMD::generic::CreateMask | Provides the keyword CREATE_MASK |
CPLMD::generic::DumpAtoms | Provides the keyword DUMPATOMS |
CPLMD::generic::DumpDerivatives | Provides the keyword DUMPDERIVATIVES |
CPLMD::generic::DumpForces | Provides the keyword DUMPFORCES |
CPLMD::generic::DumpPDB | Provides the keyword DUMPPDB |
CPLMD::generic::DumpProjections | Provides the keyword DUMPPROJECTIONS |
CPLMD::generic::DumpVector | Provides the keyword DUMPVECTOR |
CPLMD::generic::GatherReplicas | Provides the keyword GATHER_REPLICAS |
CPLMD::generic::Print | Provides the keyword PRINT |
CPLMD::generic::PrintNDX | Provides the keyword PRINT_NDX |
CPLMD::generic::UpdateIf | Provides the keyword UPDATE_IF |
CPLMD::gridtools::DumpGrid | Provides the keyword DUMPCUBE |
CPLMD::isdb::EMMI | Provides the keyword EMMI |
CPLMD::isdb::MetainferenceBase | |
CPLMD::mapping::PathDisplacements | Provides the keyword AVERAGE_PATH_DISPLACEMENT |
►CPLMD::matrixtools::MatrixOperationBase | |
►CPLMD::clusters::ClusteringBase | |
CPLMD::clusters::DFSClustering | Provides the keyword DFSCLUSTERING |
CPLMD::landmarks::FarthestPointSampling | Provides the keyword FARTHEST_POINT_SAMPLING |
CPLMD::matrixtools::DiagonalizeMatrix | Provides the keyword DIAGONALIZE |
CPLMD::matrixtools::InvertMatrix | Provides the keyword INVERT_MATRIX |
CPLMD::matrixtools::TransposeMatrix | Provides the keyword TRANSPOSE |
►CPLMD::opes::ExpansionCVs | |
CPLMD::opes::ECVcustom | Provides the keyword ECV_CUSTOM |
CPLMD::opes::ECVlinear | Provides the keyword ECV_LINEAR |
CPLMD::opes::ECVmultiThermal | Provides the keyword ECV_MULTITHERMAL |
CPLMD::opes::ECVmultiThermalBaric | Provides the keyword ECV_MULTITHERMAL_MULTIBARIC |
CPLMD::opes::ECVumbrellasFile | Provides the keyword ECV_UMBRELLAS_FILE |
CPLMD::opes::ECVumbrellasLine | Provides the keyword ECV_UMBRELLAS_LINE |
CPLMD::valtools::Concatenate | Provides the keyword CONCATENATE |
CPLMD::valtools::Flatten | Provides the keyword FLATTEN |
CPLMD::valtools::SelectWithMask | Provides the keyword SELECT_WITH_MASK |
CPLMD::vatom::ArgsToVatom | Provides the keyword ARGS2VATOM |
CPLMD::wham::Wham | Provides the keyword WHAM |
►CPLMD::ActionWithValue | |
►CPLMD::ActionForInterface | |
►CPLMD::ActionToPutData | Provides the keyword PUT |
CPLMD::colvar::Energy | Provides the keyword ENERGY |
CPLMD::PbcAction | Provides the keyword PBC |
CPLMD::DomainDecomposition | |
CPLMD::ActionWithVector | |
CPLMD::ActionWithVirtualAtom | Class to add a single virtual atom to the system |
CPLMD::bias::Bias | |
CPLMD::bias::ReweightBase | |
CPLMD::clusters::ClusterDistribution | Provides the keyword CLUSTER_DISTRIBUTION_CALC |
CPLMD::clusters::ClusterWeights | Provides the keyword CLUSTER_WEIGHTS |
CPLMD::Colvar | |
CPLMD::contour::DistanceFromContourBase | |
CPLMD::dimred::ArrangePoints | Provides the keyword ARRANGE_POINTS |
CPLMD::function::Function | |
CPLMD::generic::Accumulate | Provides the keyword ACCUMULATE |
CPLMD::generic::Collect | Provides the keyword COLLECT |
CPLMD::generic::Constant | Provides the keyword CONSTANT |
CPLMD::generic::CreateMask | Provides the keyword CREATE_MASK |
CPLMD::generic::FitToTemplate | Provides the keyword FIT_TO_TEMPLATE |
CPLMD::generic::GatherReplicas | Provides the keyword GATHER_REPLICAS |
CPLMD::generic::Plumed | Provides the keyword PLUMED |
CPLMD::generic::Read | Provides the keyword READ |
CPLMD::generic::Time | Provides the keyword TIME |
CPLMD::isdb::EMMI | Provides the keyword EMMI |
CPLMD::isdb::MetainferenceBase | |
CPLMD::mapping::PathDisplacements | Provides the keyword AVERAGE_PATH_DISPLACEMENT |
CPLMD::matrixtools::MatrixOperationBase | |
CPLMD::metatensor::MetatensorPlumedAction | Provides the keyword <a href="../../user-doc/html/_"_m_e_t_a_t_e_n_s_o_r.html"> "METATENSOR |
CPLMD::opes::ExpansionCVs | |
CPLMD::valtools::Concatenate | Provides the keyword CONCATENATE |
CPLMD::valtools::Flatten | Provides the keyword FLATTEN |
CPLMD::valtools::SelectWithMask | Provides the keyword SELECT_WITH_MASK |
CPLMD::vatom::ArgsToVatom | Provides the keyword ARGS2VATOM |
CPLMD::ves::Optimizer | |
CPLMD::wham::Wham | Provides the keyword WHAM |
CPLMD::generic::EndPlumed | Provides the keyword ENDPLUMED |
CPLMD::generic::RandomExchanges | Provides the keyword RANDOM_EXCHANGES |
CPLMD::isdb::Selector | Provides the keyword SELECTOR |
►CPLMD::ves::BasisFunctions | |
CPLMD::ves::BF_Chebyshev | Provides the keyword BF_CHEBYSHEV |
CPLMD::ves::BF_Combined | Provides the keyword BF_COMBINED |
CPLMD::ves::BF_Cosine | Provides the keyword BF_COSINE |
CPLMD::ves::BF_CubicBsplines | Provides the keyword BF_CUBIC_B_SPLINES |
CPLMD::ves::BF_Custom | Provides the keyword BF_CUSTOM |
CPLMD::ves::BF_Fourier | Provides the keyword BF_FOURIER |
CPLMD::ves::BF_Gaussians | Provides the keyword BF_GAUSSIANS |
CPLMD::ves::BF_Legendre | Provides the keyword BF_LEGENDRE |
CPLMD::ves::BF_Powers | Provides the keyword BF_POWERS |
CPLMD::ves::BF_Sine | Provides the keyword BF_SINE |
CPLMD::ves::BF_Wavelets | Provides the keyword BF_WAVELETS |
CPLMD::ves::OutputBasisFunctions | Provides the keyword VES_OUTPUT_BASISFUNCTIONS |
CPLMD::ves::OutputFesBias | Provides the keyword VES_OUTPUT_FES |
CPLMD::ves::OutputTargetDistribution | Provides the keyword VES_OUTPUT_TARGET_DISTRIBUTION |
►CPLMD::ves::TargetDistribution | |
CPLMD::ves::TD_Chi | Provides the keyword TD_CHI |
CPLMD::ves::TD_ChiSquared | Provides the keyword TD_CHISQUARED |
CPLMD::ves::TD_Custom | Provides the keyword TD_CUSTOM |
CPLMD::ves::TD_Exponential | Provides the keyword TD_EXPONENTIAL |
CPLMD::ves::TD_ExponentiallyModifiedGaussian | Provides the keyword TD_EXPONENTIALLY_MODIFIED_GAUSSIAN |
CPLMD::ves::TD_Gaussian | Provides the keyword TD_GAUSSIAN |
CPLMD::ves::TD_GeneralizedExtremeValue | Provides the keyword TD_GENERALIZED_EXTREME_VALUE |
CPLMD::ves::TD_GeneralizedNormal | Provides the keyword TD_GENERALIZED_NORMAL |
CPLMD::ves::TD_Grid | Provides the keyword TD_GRID |
CPLMD::ves::TD_LinearCombination | Provides the keyword TD_LINEAR_COMBINATION |
CPLMD::ves::TD_Multicanonical | Provides the keyword TD_MULTICANONICAL |
CPLMD::ves::TD_MultithermalMultibaric | Provides the keyword TD_MULTITHERMAL_MULTIBARIC |
CPLMD::ves::TD_ProductCombination | Provides the keyword TD_PRODUCT_COMBINATION |
CPLMD::ves::TD_ProductDistribution | Provides the keyword TD_PRODUCT_DISTRIBUTION |
CPLMD::ves::TD_Uniform | Provides the keyword TD_UNIFORM |
CPLMD::ves::TD_VonMises | Provides the keyword TD_VONMISES |
CPLMD::ves::TD_WellTempered | Provides the keyword TD_WELLTEMPERED |
CPLMD::ActionOptions | This class is used to bring the relevant information to the Action constructor |
CPLMD::ActionRegisterPointers | |
CPLMD::ActionRegistration< ActionClass > | Each instance of this specialized class represents an action that can be called with the specified directive |
►CAllocator | |
CPLMD::gch::detail::allocator_inliner< Allocator, true > | |
CPLMD::gch::detail::allocator_inliner< Allocator, AvailableForEBO > | |
►CPLMD::gch::detail::allocator_inliner< Allocator > | |
►CPLMD::gch::detail::allocator_interface< Allocator > | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity > | |
CPLMD::gch::detail::allocator_inliner< Allocator, false > | |
CPLMD::Angle | |
CAngleMulti | Provides the keyword ANGLE_VECTOR |
CAngleShortcut | Provides the keyword ANGLE |
CANN | Provides the keyword ANN |
►Cstd::array< T > | STL class |
CPLMD::metatensor::vesin::CellShift | A cell shift represents the displacement along cell axis between the actual position of an atom and a periodic image of this atom |
CPLMD::metatensor::vesin::Matrix | |
CPLMD::metatensor::vesin::Vector | |
CPLMD::lepton::AsmJitRuntimePtr | |
CPLMD::Exception::Assertion | Auxiliary containing the failed assertion |
CPLMD::AtomNumber | |
►CPLMD::switchContainers::baseSwitch | Container for the actual switching function used by PLMD::SwitchingFunction |
CPLMD::switchContainers::cosinusSwitch | |
CPLMD::switchContainers::cubicSwitch | |
CPLMD::switchContainers::exponentialSwitch | |
CPLMD::switchContainers::fastGaussianSwitch | |
CPLMD::switchContainers::fixedRational< N,, > | |
CPLMD::switchContainers::gaussianSwitch | |
CPLMD::switchContainers::leptonSwitch | |
CPLMD::switchContainers::nativeqSwitch | |
CPLMD::switchContainers::rational< isFast, nis2m > | |
CPLMD::switchContainers::smapSwitch | |
CPLMD::switchContainers::tanhSwitch | |
CBesselShortcut | Provides the keyword BESSEL |
CBetweenShortcut | Provides the keyword BETWEEN |
CPLMD::BiasRepresentation | This class implements a general purpose class that aims to provide a Grid/list transparently add gaussians to a bias |
►Cbool_constant | |
►CPLMD::gch::detail::allocator_interface< Allocator >::is_uninitialized_memcpyable_iterator< U, V > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_uninitialized_memcpyable_iterator< std::move_iterator< U >, V > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_contiguous_iterator< InputIt > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_convertible_pointer< From, To > | |
►CPLMD::gch::detail::allocator_interface< Allocator >::is_memcpyable_iterator< InputIt > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_memcpyable_iterator< std::move_iterator< InputIt > > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_uninitialized_memcpyable_iterator< InputIt, V > | |
CPLMD::gch::detail::allocator_interface< Allocator >::must_use_alloc_construct< A, V, Args > | |
CPLMD::gch::detail::allocator_interface< Allocator >::must_use_alloc_destroy< A, V > | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::allocations_are_movable< A > | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::allocations_are_swappable< A > | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::relocate_with_move< V > | |
CPLMD::metatensor::vesin::BoundingBox | |
CPLMD::Brent1DRootSearch< FCLASS > | A class for doing parabolic interpolation and minimisation of 1D functions using Brent's method |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::bypass_tag | |
CPLMD::metatensor::vesin::cpu::CellList | The cell list is used to sort atoms inside bins/cells |
CPLMD::CheckInRange | |
CPLMD::isdb::CS2Backbone::ChemicalShift | |
CPLMD::Citations | |
►CPLMD::CLTool | |
CPLMD::cltools::CLToolSumHills | |
CPLMD::cltools::Completion | |
CPLMD::cltools::Driver< real > | |
CPLMD::cltools::GenExample | |
CPLMD::cltools::GenJson | |
CPLMD::cltools::GenTemplate | |
CPLMD::cltools::Info | |
CPLMD::cltools::kt | |
CPLMD::cltools::Manual | |
CPLMD::cltools::PdbRenumber | |
CPLMD::cltools::PesMD | |
CPLMD::cltools::ShowGraph | |
CPLMD::cltools::SimpleMD | |
CPLMD::cltools::SwitchingPlotter | |
CPLMD::mapping::PathTools | |
CPLMD::ves::MD_LinearExpansionPES | |
CPLMD::CLToolOptions | |
CPLMD::CLToolRegisterPointers | |
►CPLMD::ves::CoeffsBase | |
CPLMD::ves::CoeffsMatrix | |
CPLMD::ves::CoeffsVector | |
CCombineShortcut | Provides the keyword COMBINE |
►CPLMD::Communicator | |
CPLMD::DomainDecomposition::DomainComms | |
CPLMD::lepton::CompiledExpression | A CompiledExpression is a highly optimized representation of an expression for cases when you want to evaluate it many times as quickly as possible |
CPLMD::MatrixSquareBracketsAccess< T, C, I, J >::Const_row | Small utility class which just contains a pointer to the T and the row number |
CPLMD::Communicator::ConstData | Const version of Communicator::Data See Communicator::Data documentation |
CPLMD::RegisterBase< Content >::ContentAndFullPath | Auxiliary class |
CPLMD::opes::convergence | |
CPLMD::Tools::CriticalSectionWithKey< Key > | Utility to create named critical sections Key should be usable in a std::map |
CPLMD::isdb::CS2BackboneDB | |
CPLMD::Plumed::CString | |
►CPLMD::lepton::CustomFunction | This class is the interface for defining your own function that may be included in expressions |
CPLMD::lepton::PlaceholderFunction | This class is an implementation of CustomFunction that does no computation |
CCustomShortcut | Provides the keyword CUSTOM |
CCyHarmShortcut | Provides the keyword CYLINDRICAL_HARMONIC |
CPLMD::Communicator::Data | Structure defining a buffer for MPI |
►CPLMD::DataPassingObject | |
CPLMD::DataPassingObjectTyped< T > | |
►CPLMD::DataPassingTools | |
CPLMD::DataPassingToolsTyped< T > | |
CPLMD::gch::default_buffer_size< Allocator > | |
CPLMD::maze::tls::delete_ptr | |
CPLMD::PlumedMain::DeprecatedAtoms | |
CDifferenceShortcut | Provides the keyword DIFFERENCE |
CDihedralCorrelationMulti | Provides the keyword DIHEDRAL_CORRELATION_VECTOR |
CDihedralCorrelationShortcut | Provides the keyword DIHEDRAL_CORRELATION |
CDipoleMulti | Provides the keyword DIPOLE_VECTOR |
CDipoleShortcut | Provides the keyword DIPOLE |
CPLMD::Tools::DirectoryChanger | Tiny class that changes directory and comes back when going out of scope |
CDistanceMulti | Provides the keyword DISTANCE_VECTOR |
CDistanceShortcut | Provides the keyword DISTANCE |
CPLMD::DLLoader | |
CDomainDecomposition | Provides the keyword DOMAIN_DECOMPOSITION |
CDynamicReferenceRestraining | Provides the keyword <a href="../../user-doc/html/_"_d_r_r.html"> "DRR |
CEMMIVOX | Provides the keyword EMMIVOX |
CPLMD::DLLoader::EnsureGlobalDLOpen | RAII helper for promoting RTLD_LOCAL loaded objects to RTLD_GLOBAL |
CPLMD::ERMSD | A class that implements ERMSD calculations |
►Cstd::exception | STL class |
CPLMD::Exception | |
►CPLMD::lepton::Exception | This class is used for all exceptions thrown by lepton |
CPLMD::ExceptionDebug | Class representing a debug error (can only be thrown when using debug options) |
CPLMD::ExceptionError | Class representing a generic error |
CPLMD::ExceptionRegisterError | Class representing an error in a register |
CPLMD::ExceptionTypeError | Class representing a type error in the PLMD::Plumed interface |
►CPLMD::Plumed::Exception | Base class used to rethrow PLUMED exceptions |
CPLMD::Plumed::ExceptionDebug | Used to rethrow a PLMD::ExceptionDebug |
CPLMD::Plumed::ExceptionError | Used to rethrow a PLMD::ExceptionError |
CPLMD::Plumed::ExceptionTypeError | Thrown when a wrong pointer is passed to the PLUMED interface |
CPLMD::Plumed::Invalid | Thrown when trying to access an invalid plumed object |
CPLMD::Plumed::LeptonException | Class used to rethrow Lepton exceptions |
CPLMD::ExchangePatterns | |
CPLMD::opes::exploration | |
CPLMD::lepton::ExpressionProgram | An ExpressionProgram is a linear sequence of Operations for evaluating an expression |
CPLMD::lepton::ExpressionTreeNode | This class represents a node in the abstract syntax tree representation of an expression |
CPLMD::F1dim< FCLASS > | |
►Cfalse_type | |
►CPLMD::gch::detail::allocator_interface< Allocator >::has_alloc_construct_check< void, A, V, Args... > | |
CPLMD::gch::detail::allocator_interface< Allocator >::has_alloc_construct_impl< typename std::enable_if< is_complete< V >::value >::type, A, V, Args... > | |
►CPLMD::gch::detail::allocator_interface< Allocator >::has_alloc_construct_impl< void, A, V, Args... > | |
CPLMD::gch::detail::allocator_interface< Allocator >::has_alloc_construct< A, V, Args > | |
►CPLMD::gch::detail::allocator_interface< Allocator >::has_alloc_destroy_impl< void, A, V > | |
CPLMD::gch::detail::allocator_interface< Allocator >::has_alloc_destroy< A, V, typename std::enable_if< is_complete< V >::value >::type > | |
►CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::is_emplace_constructible_impl< void, alloc_interface, value_ty, Args... > | |
►CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::is_emplace_constructible< value_ty && > | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::is_explicitly_move_insertable< V > | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::is_emplace_constructible< Args > | |
►CPLMD::gch::detail::allocator_interface< Allocator >::is_trivially_constructible_impl< void, V, Args... > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_trivially_constructible< V, Args > | |
CPLMD::gch::default_buffer_size< Allocator >::is_complete< typename, Enable > | |
CPLMD::gch::detail::allocator_interface< Allocator >::has_alloc_construct_check< Void, A, V, Args > | |
CPLMD::gch::detail::allocator_interface< Allocator >::has_alloc_construct_impl< Void, A, V, Args > | |
CPLMD::gch::detail::allocator_interface< Allocator >::has_alloc_destroy< A, V, Enable > | |
CPLMD::gch::detail::allocator_interface< Allocator >::has_alloc_destroy_impl< Void, A, V > | |
CPLMD::gch::detail::allocator_interface< Allocator >::has_ptr_traits_to_address< typename, typename > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_complete< typename, typename > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_memcpyable< QualifiedFrom, QualifiedTo, Enable > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_memcpyable_integral< typename, typename, typename > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_small_vector_iterator< Iterator > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_trivially_constructible_impl< Void, T, Args > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_trivially_destructible< V, Enable > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_uninitialized_memcpyable< To, Args > | |
CPLMD::gch::detail::small_vector_adl::is_nothrow_swappable< T, Enable > | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::is_emplace_constructible_impl< Void, AI, V, Args > | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::is_eraseable< AI, Enable > | |
CPLMD::mergeVectorTools::has_size_and_data< T, typename > | |
CPLMD::wrapper::has_size_and_data< T, typename > | Primary template, assumes T does not have both size() and data() methods |
CPLMD::wrapper::is_custom_array< T > | Primary template, assumes T is not a custom structure |
CPLMD::Tools::FastStringUnorderedMap< T > | Tiny class implementing faster std::string_view access to an unordered_map It exposes a limited number of methods of std::unordered_map |
CPLMD::Tools::FastStringUnorderedMap< PLMD::Stopwatch::Watch > | |
CFccubicShortcut | Provides the keyword FCCUBIC_FUNC |
CPLMD::ves::FermiSwitchingFunction | |
►CFieldBase | |
CPLMD::OFile::Field | Class identifying a single field for fielded output |
►CPLMD::FileBase::FieldBase | Internal tool |
CPLMD::IFile::Field | |
►CPLMD::FileBase | Base class for dealing with files |
CPLMD::IFile | |
►CPLMD::OFile | |
CPLMD::Log | Class containing the log stream |
CPLMD::function::FilesHandler | |
CPLMD::Plumed::finalize_plumed_error | Internal class to simplify plumed_error finalization |
CPLMD::molfile::fio_iovec | |
CPLMD::FlexibleBin | |
CPLMD::switchContainers::leptonSwitch::funcAndDeriv | Lepton expression |
►CPLMD::function::FunctionTemplateBase | |
CPLMD::function::Bessel | |
CPLMD::function::Between | |
CPLMD::function::Combine | |
CPLMD::function::Custom | |
CPLMD::function::Highest | |
CPLMD::function::LessThan | |
CPLMD::function::Moments | |
CPLMD::function::MoreThan | |
CPLMD::function::Piecewise | |
CPLMD::function::Sort | |
CPLMD::function::Sum | |
CPLMD::gridtools::EvaluateGridFunction | |
CPLMD::refdist::Difference | |
CPLMD::symfunc::CylindricalHarmonic | |
CPLMD::symfunc::Fccubic | |
CPLMD::symfunc::SphericalHarmonic | |
CPLMD::bias::MetaD::Gaussian | |
CPLMD::bias::PBMetaD::Gaussian | |
►CPLMD::GridBase | |
CPLMD::Grid | |
CPLMD::SparseGrid | |
CPLMD::gridtools::GridCoordinatesObject | |
CGridCustom | Provides the keyword CUSTOM_GRID |
CPLMD::ves::GridIntegrationWeights | |
CPLMD::ves::GridLinearInterpolation | |
CPLMD::gridtools::GridSearch< FCLASS > | |
CGridSum | Provides the keyword SUM_GRID |
CPLMD::metatensor::vesin::cpu::GrowableNeighborList | Wrapper around VesinNeighborList that behaves like a std::vector, automatically growing memory allocations |
CPLMD::Stopwatch::Handler | Auxiliary class for handling exception-safe start/pause and start/stop |
CPLMD::Subprocess::Handler | Class used to cont/stop a Subprocess in an exception safe manner |
CPLMD::Tools::CriticalSectionWithKey< Key >::Handler | |
CHighestShortcut | Provides the keyword HIGHEST |
CPLMD::HistogramBead | |
CPLMD::RegisterBase< Content >::ID | |
CPLMD::colvar::PathMSDBase::ImagePath | This class is a general container for path stuff |
CPLMD::colvar::PathMSDBase::imgOrderByDist | |
CPLMD::colvar::PathMSDBase::imgOrderBySimilarity | |
CPLMD::gch::detail::inline_storage< T, InlineCapacity > | |
►CPLMD::gch::detail::inline_storage< T, 0 > | |
CPLMD::gch::detail::small_vector_data< Pointer, SizeT, T, 0 > | |
CPLMD::gch::detail::inline_storage< value_ty, InlineCapacity > | |
►Cintegral_constant | |
CPLMD::gch::detail::small_vector_adl::is_nothrow_swappable< T, decltype(swap(std::declval< T & >(), std::declval< T & >()))> | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::is_explicitly_copy_insertable< V > | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::is_explicitly_nothrow_copy_insertable< V > | |
CPLMD::gridtools::Interpolator | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_memcpyable< QualifiedFrom, QualifiedTo, typename std::enable_if< is_complete< QualifiedFrom >::value >::type > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_memcpyable_integral< From, To, typename std::enable_if< is_complete< From >::value >::type > | |
►Cis_trivially_constructible | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_trivially_constructible_impl< typename std::enable_if< is_complete< V >::value >::type, V, Args... > | |
►Cis_trivially_destructible | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_trivially_destructible< V, typename std::enable_if< is_complete< V >::value >::type > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_uninitialized_memcpyable_impl< QualifiedFrom, QualifiedTo > | |
►CPLMD::gch::detail::allocator_interface< Allocator >::is_uninitialized_memcpyable_impl< From, To > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_uninitialized_memcpyable< To, From > | |
CPLMD::opes::OPESmetad< mode >::kernel | |
CPLMD::KernelFunctions | |
CPLMD::Keywords::KeyType | This class lets me pass keyword types easily |
CPLMD::Keywords | This class holds the keywords and their documentation |
CPLMD::LatticeReduction | Class implementing algorithms for lattice reduction |
CPLMD::LeptonCall | |
CLessThanShortcut | Provides the keyword LESS_THAN |
CPLMD::ves::LinearBasisSetExpansion | |
CPLMD::LinkCells | |
CPLMD::Exception::Location | Auxiliary containing the location of the exception in the file |
CPLMD::LoopUnroller< n > | |
CPLMD::wrapper::make_void< Ts > | This is to replace c++17 std::void_t |
CMatrixBetween | Provides the keyword BETWEEN_MATRIX |
CMatrixCombine | Provides the keyword COMBINE_MATRIX |
CMatrixCustom | Provides the keyword CUSTOM_MATRIX |
CMatrixCyHarm | Provides the keyword CYLINDRICAL_HARMONIC_MATRIX |
CMatrixFccubic | Provides the keyword FCCUBIC_FUNC_MATRIX |
CMatrixLessThan | Provides the keyword LESS_THAN_MATRIX |
CMatrixMoreThan | Provides the keyword MORE_THAN_MATRIX |
CMatrixSpHarm | Provides the keyword SPHERICAL_HARMONIC_MATRIX |
CPLMD::MatrixSquareBracketsAccess< T, C, I, J > | Utility class to add [][] access |
►CPLMD::MatrixSquareBracketsAccess< Matrix< double >, double > | |
CPLMD::Matrix< double > | |
►CPLMD::MatrixSquareBracketsAccess< Matrix< std::vector< PLMD::VectorGeneric > >, std::vector< PLMD::VectorGeneric > > | |
CPLMD::Matrix< std::vector< PLMD::VectorGeneric > > | |
►CPLMD::MatrixSquareBracketsAccess< Matrix< T >, T > | |
CPLMD::Matrix< T > | This class stores a full matrix and allows one to do some simple matrix operations |
►CPLMD::MatrixSquareBracketsAccess< Matrix< unsigned >, unsigned > | |
CPLMD::Matrix< unsigned > | |
►CPLMD::MatrixSquareBracketsAccess< TensorGeneric< n, m >, double > | |
CPLMD::TensorGeneric< n, m > | |
CPLMD::TensorGeneric< 4, 4 > | |
CMatrixSum | Provides the keyword SUM_MATRIX |
CPLMD::molfile::md_atom | |
CPLMD::molfile::md_box | |
CPLMD::molfile::md_file | |
CPLMD::molfile::md_header | |
CPLMD::molfile::md_ts | |
CPLMD::mdMemoryView< N, STRIDE > | |
CPLMD::maze::Member | Defines the encoding for a ligand conformation |
CPLMD::MemoryView< N > | |
CPLMD::Minimise1DBrent< FCLASS > | A class for doing parabolic interpolation and minimisation of 1D functions using Brent's method |
►CPLMD::MinimiseBase< FCLASS > | |
CPLMD::ConjugateGradient< FCLASS > | |
►CPLMD::MinimiseBase< PLMD::dimred::ProjectPoints > | |
CPLMD::ConjugateGradient< PLMD::dimred::ProjectPoints > | |
CPLMD::MolDataClass | This class provides information on various kinds of molecules for instance the kinds of residues that are in a protein the atoms involved in the backbone of a particular residue etc |
CPLMD::molfile::molfile_atom_t | Per-atom attributes and information |
CPLMD::molfile::molfile_graphics_t | Individual graphics object/element data |
CPLMD::molfile::molfile_metadata_t | File level comments, origin information, and annotations |
CPLMD::molfile::molfile_plugin_t | Main file reader API |
CPLMD::molfile::molfile_qm_basis_t | Data for QM basis set |
CPLMD::molfile::molfile_qm_hessian_t | Data from QM Hessian/normal mode runs |
CPLMD::molfile::molfile_qm_metadata_t | Sizes of various QM-related, timestep independent data arrays which must be allocated by the caller (VMD) so that the plugin can fill in the arrays with data |
CPLMD::molfile::molfile_qm_sysinfo_t | QM run info |
CPLMD::molfile::molfile_qm_t | QM related information that is timestep independent |
CPLMD::molfile::molfile_qm_timestep_metadata | Sizes of various QM-related, per-timestep data arrays which must be allocated by the caller (VMD) so that the plugin can fill in the arrays with data |
CPLMD::molfile::molfile_qm_timestep_t | QM per trajectory timestep info Note that each timestep can contain multiple wavefunctions |
CPLMD::molfile::molfile_qm_wavefunction_t | QM wavefunction |
CPLMD::molfile::molfile_timestep_metadata | |
CPLMD::molfile::molfile_timestep_t | Per-timestep atom coordinates, velocities, time, energies and periodic cell info |
CPLMD::molfile::molfile_volumetric_readwrite_t | Volumetric dataset read/write structure with both flag/parameter sets and VMD-allocated pointers for fields to be used by the plugin |
CPLMD::molfile::molfile_volumetric_t | Metadata for volumetric datasets, read initially and used for subsequent memory allocations and file loading |
CMolInfo | Provides the keyword MOLINFO |
CMomentsShortcut | Provides the keyword MOMENTS |
CMoreThanShortcut | Provides the keyword MORE_THAN |
CPLMD::MPI_Comm | Surrogate of MPI_Comm when MPI library is not available |
CPLMD::MPI_Datatype | Surrogate of MPI_Datatype when MPI library is not available |
CPLMD::MPI_Request | Surrogate of MPI_Request when MPI library is not available |
CPLMD::MPI_Status | Surrogate of MPI_Status when MPI library is not available |
CMQMulti | Provides the keyword MASS_VECTOR |
CMQShortcut | Provides the keyword MASS |
CPLMD::multicolvar::MultiColvarShortcuts | |
CPLMD::MultiValue | |
CPLMD::drr::UIestimator::n_matrix | |
CPLMD::drr::UIestimator::n_vector< T > | |
CPLMD::drr::UIestimator::n_vector< double > | |
CPLMD::drr::UIestimator::n_vector< int > | |
CPLMD::drr::UIestimator::n_vector< std::vector< double > > | |
CPLMD::NeighborList | |
►Cnothrow | |
►CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::is_nothrow_emplace_constructible< value_ty && > | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::is_explicitly_nothrow_move_insertable< V > | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::is_nothrow_emplace_constructible< Args > | |
CPLMD::OpenMP::OpenMPVars | Singleton struct to treat the openMP setting as a global variables, but with a layer of encapsulation |
CPLMD::lepton::Operation | An Operation represents a single step in the evaluation of an expression, such as a function, an operator, or a constant value |
COPESmetad_c | Provides the keyword OPES_METAD |
COPESmetad_e | Provides the keyword OPES_METAD_EXPLORE |
CPLMD::function::FuncPathMSD::ordering | |
CPLMD::function::FuncPathGeneral::pairordering | |
CPLMD::function::FuncPathMSD::pairordering | |
CPLMD::lepton::ParsedExpression | This class represents the result of parsing an expression |
CPLMD::lepton::Parser | This class provides the main interface for parsing expressions |
CPLMD::lepton::ParseToken | |
CPLMD::mapping::PathProjectionCalculator | |
CPLMD::Pbc | |
CPLMD::PDB | Minimalistic pdb parser |
CPiecewiseShortcut | Provides the keyword PIECEWISE |
CPlaneMulti | Provides the keyword PLANE_VECTOR |
CPlaneShortcut | Provides the keyword PLANE |
Cplumed | Main plumed object |
CPLMD::Plumed | C++ wrapper for plumed |
Cplumed_error | Small structure that is only defined locally to retrieve errors |
Cplumed_error_filesystem_path | |
CPLMD::PlumedMain::plumed_error_handler | Error handler |
Cplumed_function_holder | |
Cplumed_nothrow_handler | |
Cplumed_nothrow_handler_x | |
Cplumed_plumedmain_function_holder_x | Container for plumedmain function pointers (create, cmd and finalize) |
Cplumed_safeptr | Structure holding a typesafe pointer |
Cplumed_safeptr_x | |
Cplumed_symbol_table_type_x | Container for symbol table |
CPLMD::metatensor::vesin::cpu::CellList::Point | Cells themselves are a list of points & corresponding shift to place the point inside the cell |
CPositionMulti | Provides the keyword POSITION_VECTOR |
CPositionShortcut | Provides the keyword POSITION |
CPytorchModel | Provides the keyword PYTORCH_MODEL |
CQuaternionMulti | Provides the keyword QUATERNION_VECTOR |
CQuaternionShortcut | Provides the keyword QUATERNION |
CPLMD::Random | |
►CPLMD::Register | Base class, with type independent information |
CPLMD::RegisterBase< Content > | General register |
►CPLMD::RegisterBase< ActionRegisterPointers > | |
CPLMD::ActionRegister | Register holding all the allowed keywords |
►CPLMD::RegisterBase< CLToolRegisterPointers > | |
CPLMD::CLToolRegister | Same as ActionRegister, but for CLTools |
CPLMD::Register::RegistrationLock | Small class to manage registration lock This is used during dlopen, to avoid data races in registrations |
CPLMD::Communicator::Request | Wrapper class for MPI_Request |
CPLMD::Plumed::rethrow_nested | Internal class used by exception_dispatch |
CPLMD::Plumed::rethrow_not_nested | Internal class used by exception_dispatch |
CPLMD::isdb::CS2Backbone::RingInfo | |
CPLMD::RMSD | |
CPLMD::RMSDCoreData | This is a class which is needed to share information across the various non-threadsafe routines so that the public function of rmsd are threadsafe while the inner core can safely share information |
CPLMD::maze::rnd | Mersenne Twister sampler for random variables |
CPLMD::RootFindingBase< FCLASS > | |
CPLMD::RootFindingBase< PLMD::contour::ContourFindingBase > | |
CPLMD::RootFindingBase< PLMD::contour::DistanceFromContourBase > | |
CPLMD::MatrixSquareBracketsAccess< T, C, I, J >::Row | Small utility class which just contains a pointer to the T and the row number |
CPLMD::Plumed::SafePtr | Small class that wraps plumed_safeptr in order to make its initialization easier |
CScalarBessel | Provides the keyword BESSEL_SCALAR |
CScalarCombine | Provides the keyword COMBINE_SCALAR |
CScalarCustom | Provides the keyword CUSTOM_SCALAR |
CScalarDifference | Provides the keyword DIFFERENCE_SCALAR |
CScalarEvalGrid | Provides the keyword EVALUATE_FUNCTION_FROM_GRID_SCALAR |
CScalarHighest | Provides the keyword HIGHEST_SCALAR |
CScalarMoments | Provides the keyword MOMENTS_SCALAR |
CScalarPiecewise | Provides the keyword PIECEWISE_SCALAR |
CScalarSort | Provides the keyword SORT_SCALAR |
CScalarSum | Provides the keyword SUM_SCALAR |
CPLMD::piv::PIV::SharedData | Local structure, used to store data that should be shared across multiple PIV instances |
CPLMD::Plumed::SizeLike | Small structure used to pass elements of a shape initializer_list |
CPLMD::WithCmd::SizeLike | Small structure used to pass elements of a shape initializer_list |
CPLMD::TypesafePtr::SizeLike | Small structure used to pass elements of a shape initializer_list |
CPLMD::dimred::SMACOF | |
CPLMD::gch::small_vector< T, InlineCapacity, Allocator > | |
CPLMD::gch::small_vector< PLMD::VectorGeneric, maxshiftsize > | |
►CPLMD::gch::detail::small_vector_data_base< Pointer, SizeT > | |
CPLMD::gch::detail::small_vector_data< Pointer, SizeT, T, InlineCapacity > | |
CPLMD::gch::detail::small_vector_data< Pointer, SizeT, T, 0 > | |
►CPLMD::gch::detail::small_vector_data_base< ptr, size_type > | |
CPLMD::gch::detail::small_vector_data< ptr, size_type, value_ty, InlineCapacity > | |
CPLMD::gch::small_vector_iterator< Pointer, DifferenceType > | |
CSortShortcut | Provides the keyword SORT |
CSpHarmShortcut | Provides the keyword SPHERICAL_HARMONIC |
CPLMD::isdb::SAXS::SplineCoeffs | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::stack_temporary | |
CPLMD::Communicator::Status | Wrapper class for MPI_Status |
CPLMD::Stopwatch | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::strong_exception_policy | |
CPLMD::Subprocess | Class managing a subprocess |
CPLMD::SubprocessPid | Small utility class, used to avoid inclusion of unistd.h> in a header file |
CSumShortcut | Provides the keyword SUM |
CPLMD::SwitchingFunction | |
►CT | |
CPLMD::Plumed::add_buffer_to< T > | |
CPLMD::xdrfile::t_trnheader | |
CPLMD::TargetDist | |
►CPLMD::ves::TargetDistModifer | |
CPLMD::ves::WellTemperedModifer | |
CPLMD::bias::MetaD::TemperingSpecs | |
CPLMD::TensorGenericAux | Small class to contain local utilities |
CPLMD::Exception::Throw | Auxiliary class used to throw exceptions |
CPLMD::maze::tls | Helper functions |
CPLMD::Tools | |
CPLMD::Torsion | |
CTorsionMulti | Provides the keyword TORSION_VECTOR |
CTorsionShortcut | Provides the keyword TORSION |
CPLMD::Tree | |
►Ctrue_type | |
CPLMD::gch::default_buffer_size< Allocator >::is_complete< U, decltype(static_cast< void >(sizeof(U)))> | |
CPLMD::gch::detail::allocator_interface< Allocator >::has_alloc_construct_check< void_t< decltype(std::declval< A & >().construct(std::declval< V * >(), std::declval< Args >()...))>, A, V, Args... > | |
CPLMD::gch::detail::allocator_interface< Allocator >::has_alloc_destroy_impl< void_t< decltype(std::declval< A & >().destroy(std::declval< V * >()))>, A, V > | |
CPLMD::gch::detail::allocator_interface< Allocator >::has_ptr_traits_to_address< P, void_t< decltype(std::pointer_traits< P >::to_address(std::declval< P >()))> > | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_complete< U, decltype(static_cast< void >(sizeof(U)))> | |
CPLMD::gch::detail::allocator_interface< Allocator >::is_small_vector_iterator< small_vector_iterator< Ts... > > | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::is_emplace_constructible_impl< void_t< typename std::enable_if< is_complete< V >::value >::type, decltype(std::declval< AI & >().construct(std::declval< V * >(), std::declval< Args >()...))>, AI, V, Args... > | |
CPLMD::gch::detail::small_vector_base< Allocator, InlineCapacity >::is_eraseable< AI, void_t< decltype(std::declval< AI & >().destroy(std::declval< value_ty * >()))> > | |
CPLMD::mergeVectorTools::has_size_and_data< T, std::void_t< decltype(std::declval< T >().size()), decltype(std::declval< T >().data())> > | |
CPLMD::wrapper::has_size_and_data< T, void_t< decltype(std::declval< T >().size()), decltype(std::declval< T >().data())> > | Specialization for types T that do have both size() and data() methods |
CPLMD::wrapper::is_custom_array< std::array< T, N > > | Template specialization for std::array |
CPLMD::wrapper::is_custom_array< T[N]> | Template specialization for C arrays |
CPLMD::molfile::trx_hdr | |
CPLMD::TypesafePtr | |
CPLMD::drr::UIestimator::UIestimator | |
CPLMD::gch::detail::allocator_interface< Allocator >::underlying_if_enum< T, Enable > | |
►Cunderlying_type | |
CPLMD::gch::detail::allocator_interface< Allocator >::underlying_if_enum< T, typename std::enable_if< std::is_enum< T >::value >::type > | |
►Cstd::unique_ptr< T > | STL class |
CPLMD::ForwardDecl< PLMD::ActionSet > | |
CPLMD::ForwardDecl< PLMD::Citations > | |
CPLMD::ForwardDecl< PLMD::Communicator > | |
CPLMD::ForwardDecl< PLMD::DLLoader > | |
CPLMD::ForwardDecl< PLMD::ExchangePatterns > | |
CPLMD::ForwardDecl< PLMD::Log > | |
CPLMD::ForwardDecl< PLMD::Pbc > | |
CPLMD::ForwardDecl< PLMD::PDB > | |
CPLMD::ForwardDecl< PLMD::PlumedMain::DeprecatedAtoms > | |
CPLMD::ForwardDecl< PLMD::Random > | |
CPLMD::ForwardDecl< PLMD::Stopwatch > | |
CPLMD::ForwardDecl< PLMD::TypesafePtr > | |
CPLMD::ForwardDecl< T > | Utility class for forward declaration of references |
CPLMD::Units | |
CPLMD::Value | |
►Cstd::vector< T > | STL class |
CPLMD::ActionSet | Std::vector containing the sequence of Action to be done |
CPLMD::metatensor::vesin::cpu::CellList::Cell | |
CVectorBessel | Provides the keyword BESSEL_VECTOR |
CVectorBetween | Provides the keyword BETWEEN_VECTOR |
CVectorCombine | Provides the keyword COMBINE_VECTOR |
CVectorCustom | Provides the keyword CUSTOM_VECTOR |
CVectorDifference | Provides the keyword DIFFERENCE_VECTOR |
CVectorEvalGrid | Provides the keyword EVALUATE_FUNCTION_FROM_GRID_VECTOR |
CPLMD::VectorGeneric< n > | |
CPLMD::VectorGeneric< 4 > | |
CPLMD::VectorGeneric< 6 > | |
CVectorHighest | Provides the keyword HIGHEST_VECTOR |
CVectorLessThan | Provides the keyword LESS_THAN_VECTOR |
CVectorMoments | Provides the keyword MOMENTS_VECTOR |
CVectorMoreThan | Provides the keyword MORE_THAN_VECTOR |
CVectorSort | Provides the keyword SORT_VECTOR |
CVectorSum | Provides the keyword SUM_VECTOR |
CPLMD::metatensor::vesin::VesinNeighborList | The actual neighbor list |
CPLMD::metatensor::vesin::VesinOptions | Options for a neighbor list calculation |
CPLMD::ves::VesTools | |
CPLMD::molfile::vmdplugin_t | Typedef for generic plugin header, individual plugins can make their own structures as long as the header info remains the same as the generic plugin header, most easily done by using the vmdplugin_HEAD macro |
CVolumeAroundShortcut | Provides the keyword AROUND |
CVolumeCavityShortcut | Provides the keyword CAVITY |
CVolumeInCylinderShortcut | Provides the keyword INCYLINDER |
CVolumeInEnvelopeShortcut | Provides the keyword INENVELOPE |
CVolumeInSphereShortcut | Provides the keyword INSPHERE |
CVolumeTetraporeShortcut | Provides the keyword TETRAHEDRALPORE |
CPLMD::Stopwatch::Watch | Class to store a single stopwatch |
CPLMD::ves::WaveletGrid | |
►CPLMD::WeightBase | |
CPLMD::BiasWeight | |
CPLMD::ProbWeight | |
CPLMD::ves::FesWeight | |
CPLMD::ves::MarginalWeight | |
►CPLMD::WithCmd | Base for classes with cmd() method |
CPLMD::CLToolMain | Class providing cmd() access to command line tools |
CPLMD::GREX | |
CPLMD::PlumedHandle | Tiny local class to load a PLUMED kernel |
CPLMD::PlumedMain | Main plumed object |
CPLMD::xdrfile::XDR | |
CPLMD::xdrfile::XDR::xdr_ops | |
CPLMD::xdrfile::XDRFILE | Contents of the abstract XDRFILE data structure |