Index

_

__add__() (Trajectory method) __check_pbc__() (BoxWriter method) __contains__() (Trajectory method) __eq__() (Angle method) (Atom method) (AtomicSystem method) (BaseEnumFormat method) (Bond method) (Cell method) (Dihedral method) (Element method) (InputDictionary method) (OutputFileFormat method) (Residue method) (Topology method) (Trajectory method) __getitem__() (AtomicSystem method) (InputDictionary method) (Topology method) (Trajectory method)

__info_file_found__() (EnergyFileReader method) __iter__() (Trajectory method) __len__() (AtomicSystem method) (Trajectory method) __repr__() (Atom method) (AtomicSystem method) (Cell method) (Element method) (Residue method) (Selection method) (Topology method) (Trajectory method) __setitem__() (InputDictionary method) __str__() (Atom method) (AtomicSystem method) (Cell method) (Element method) (Residue method) (Selection method) (Topology method) (Trajectory method)

A

add_arguments() (AddMoleculesCLI class method) (BuildNEPTrajCLI class method) (BuildSpectrumCLI class method) (CheckMomentumCLI class method) (ContinueInputCLI class method) (ConvertCLI class method) (GEN2XYZCLI class method) (MSDCLI class method) (RDFCLI class method) (Rst2XYZCLI class method) (Traj2BoxCLI class method) (Traj2ExtXYZCLI class method) (Traj2QMCFCCLI class method) (VACFCLI class method) (VibrationsCLI class method) (XYZ2GENCLI class method) (XYZ2RstCLI class method) add_comments() (ShakeTopologyGenerator method) add_molecule() (in module PQAnalysis.tools.add_molecule) add_molecules() (AddMolecule method) AddMolecule (class in PQAnalysis.tools.add_molecule) AddMoleculesCLI (class in PQAnalysis.cli.add_molecules) all() (SelectionTransformer method) allclose_vectorized() (in module PQAnalysis.utils.math) alpha (Cell property) alpha_from_fwhm() (in module PQAnalysis.analysis.spectrum_broadening.spectrum_broadening) AnalysisDataWriter (class in PQAnalysis.analysis.output) AnalysisOutputError AnalysisOutputFormat (class in PQAnalysis.analysis.output) AnalysisTable (class in PQAnalysis.analysis.output)

AnalysisTableWriter (class in PQAnalysis.analysis.output) and_statement() (SelectionTransformer method) Angle (class in PQAnalysis.topology.bonded_topology.angle) angle_linkers (BondedTopology property) ANGSTROM2_PER_PS_TO_M2_PER_S (in module PQAnalysis.analysis.msd.msd) apodization_window() (in module PQAnalysis.analysis.vacf.spectrum) APPEND (FileWritingMode attribute) append() (Trajectory method) array() (ComposedDatatypesTransformer method) ASE (ExtXYZProfile attribute) assign() (InputFileVisitor method) Atom (class in PQAnalysis.core.atom.atom) atom() (SelectionTransformer method) atom_types (Residue property) AtomError atomic_masses (AtomicSystem property) atomic_number (Atom property) (Element property) AtomicSystem (class in PQAnalysis.atomic_system.atomic_system) AtomicSystemError AtomicSystemMassError AtomicSystemPositionsError atoms (AtomicSystem property) Atoms (class in PQAnalysis.core.atom.atom) atoms (Topology property) atomtype() (SelectionTransformer method) atomtype_names (Topology property) AUTO (OutputFileFormat attribute) (TrajectoryFormat attribute) average_equivalents() (ShakeTopologyGenerator method) average_volume (RDF property)

B

bare_array() (ComposedDatatypesTransformer method) BaseEnumFormat (class in PQAnalysis.formats) BaseEnumFormatError BaseFrameReader (class in PQAnalysis.io.traj_file.frame_reader) BaseReader (class in PQAnalysis.io.base) BaseWriter (class in PQAnalysis.io.base) beta (Cell property) bold_cyan (CustomColorFormatter attribute) bold_green (CustomColorFormatter attribute) bold_orange (CustomColorFormatter attribute) bold_red (CustomColorFormatter attribute) bold_yellow (CustomColorFormatter attribute) Bond (class in PQAnalysis.topology.bonded_topology.bond) bond_linkers (BondedTopology property) BondedTopology (class in PQAnalysis.topology.bonded_topology.bonded_topology) boolean() (PrimitiveTransformer method)

bounding_edges (Cell property) box_angles (Cell property) box_lengths (Cell property) (Trajectory property) box_matrix (Cell property) box_volumes (Trajectory property) BoxFileFormat (class in PQAnalysis.io.formats) BoxFileFormatError BoxReader (class in PQAnalysis.io.box_reader) BoxReaderError BoxWriter (class in PQAnalysis.io.box_writer) BoxWriterError broaden() (in module PQAnalysis.analysis.spectrum_broadening.spectrum_broadening) build_custom_element (AtomicSystem property) build_spectrum() (in module PQAnalysis.analysis.spectrum_broadening.api) BuildNEPTrajCLI (class in PQAnalysis.cli.build_nep_traj) BuildSpectrumCLI (class in PQAnalysis.cli.build_spectrum)

C

calculate() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) calculate_frame_size() (TrajectoryReader method) calculate_frames_of_trajectory_file() (in module PQAnalysis.io.traj_file.api) calculate_from_system() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) calculate_number_of_frames_per_file() (TrajectoryReader method) calculate_simulation_time() (in module PQAnalysis.utils.units) cell (AtomicSystem property) Cell (class in PQAnalysis.core.cell.cell) CellError Cells (class in PQAnalysis.core.cell.cell) cells (Trajectory property) (TrajectoryReader property) center() (AtomicSystem method) center_of_mass (AtomicSystem property) center_of_mass_residues (AtomicSystem property) center_to_com() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) CHARGE (OutputFileFormat attribute) (TrajectoryFormat attribute) charge_file (PQInputFileReader property) (VACFInputFileReader property) charge_file_key (VACFInputFileReader attribute) charge_files (VACFInputFileReader property) charge_files_key (VACFInputFileReader attribute) charges (AtomicSystem property) check_known_keys() (PQAnalysisInputFileReader method) check_momentum() (in module PQAnalysis.analysis.momentum.api) check_pbc() (Trajectory method) check_required_keys() (PQAnalysisInputFileReader method) check_residues (Topology property)

check_trajectory_pbc() (in module PQAnalysis.traj.api) check_trajectory_vacuum() (in module PQAnalysis.traj.api) check_vacuum() (Trajectory method) CheckMomentumCLI (class in PQAnalysis.cli.check_momentum) close() (BaseWriter method) column() (AnalysisTable method) com_residue_traj (Trajectory property) combined_name (AtomicSystem property) ComposedDatatypesTransformer (class in PQAnalysis.io.input_file_reader.input_file_parser) compute_com_atomic_system() (AtomicSystem method) continue_input_file() (in module PQAnalysis.io.api) (PQInputFileReader method) ContinueInputCLI (class in PQAnalysis.cli.continue_input) convert_analysis_output() (in module PQAnalysis.analysis.output) ConvertCLI (class in PQAnalysis.cli.convert) copy() (Angle method) (AtomicSystem method) (Bond method) (Cell method) (Dihedral method) (Trajectory method) count_decorator() (in module PQAnalysis.utils.decorators) count_frames() (RawTrajectoryReader method) critical() (CustomLogger method) CSV (AnalysisOutputFormat attribute) CustomColorFormatter (class in PQAnalysis.utils.custom_logging) CustomElement (class in PQAnalysis.core.atom.element) CustomFormatter (class in PQAnalysis.utils.custom_logging) CustomLogger (class in PQAnalysis.utils.custom_logging)

D

data (AnalysisTable attribute) DATA (BoxFileFormat attribute) DEFAULT_ALPHA (in module PQAnalysis.analysis.spectrum_broadening.spectrum_broadening) DEFAULT_WAVENUMBER_MAX (in module PQAnalysis.analysis.spectrum_broadening.spectrum_broadening) DEFAULT_WAVENUMBER_MIN (in module PQAnalysis.analysis.spectrum_broadening.spectrum_broadening) DEFAULT_WAVENUMBER_STEP (in module PQAnalysis.analysis.spectrum_broadening.spectrum_broadening)

delta_r (PQAnalysisInputFileReader property) delta_r_key (PQAnalysisInputFileReader attribute) diffusion_coefficient (MSDDiffusionFit attribute) diffusion_coefficient_stderr (MSDDiffusionFit attribute) Dihedral (class in PQAnalysis.topology.bonded_topology.dihedral) dihedral_linkers (BondedTopology property) distance() (in module PQAnalysis.core.api)

E

element (Atom property) Element (class in PQAnalysis.core.atom.element) element() (SelectionTransformer method) element_name (Atom property) ElementNotFoundError Elements (class in PQAnalysis.core.atom.element) elements (Residue property) energy (AtomicSystem property) Energy (class in PQAnalysis.physical_data.energy) ENERGY (OutputFileFormat attribute) energy_file (PQInputFileReader property)

EnergyError EnergyFileReader (class in PQAnalysis.io.energy_file_reader) EnergyFileReaderError error() (CustomLogger method) expression() (SelectionVisitor method) extend_shake_bonds() (BondedTopology method) extend_topology_file() (AddMolecule method) EXTXYZ (TrajectoryFormat attribute) extxyz_profile (TrajectoryWriter property) ExtXYZFrameReader (class in PQAnalysis.io.traj_file.frame_reader) ExtXYZProfile (class in PQAnalysis.io.formats) ExtXYZProfileError

F

file_extensions() (OutputFileFormat class method) file_prefix (PQInputFileReader property) FileWritingMode (class in PQAnalysis.io.formats) FileWritingModeError find_files_with_prefix() (in module PQAnalysis.utils.files) find_matching_files() (OutputFileFormat class method) first_frame_key (MSDInputFileReader attribute) fit_atomic_system() (AtomicSystem method) fit_window (MSDInputFileReader property) fit_window_key (MSDInputFileReader attribute) fitting_logger (AtomicSystem attribute) float() (PrimitiveTransformer method) FORCE (OutputFileFormat attribute) (TrajectoryFormat attribute) force_constant() (in module PQAnalysis.analysis.vibrational.vibrational_analysis)

force_constants (VibrationalAnalysisResult attribute) force_file (PQInputFileReader property) forces (AtomicSystem property) format (TrajectoryWriter property) format() (CustomFormatter method) format_level() (CustomColorFormatter method) (CustomFormatter method) FORMATS (CustomColorFormatter attribute) frame_generator() (TrajectoryReader method) FrameReaderError frames (Trajectory property) from_columns() (AnalysisTable class method) ftsize (VACFInputFileReader property) ftsize_key (VACFInputFileReader attribute) fwhm_from_alpha() (in module PQAnalysis.analysis.spectrum_broadening.spectrum_broadening)

G

gamma (Cell property) gap (MSDInputFileReader property) (VACFInputFileReader property) gap_key (MSDInputFileReader attribute) (VACFInputFileReader attribute) gen2xyz() (in module PQAnalysis.io.conversion_api) GEN2XYZCLI (class in PQAnalysis.cli.gen2xyz) generate_shake_topology_file() (in module PQAnalysis.topology.api) generate_topology() (ShakeTopologyGenerator method) GenFileReader (class in PQAnalysis.io.gen_file.gen_file_reader) GenFileReaderError

GenFileWriter (class in PQAnalysis.io.gen_file.gen_file_writer) get_arg_var_by_name() (in module PQAnalysis.utils.decorators) get_atom_indices_from_residue_names() (Topology method) get_atom_indices_from_residue_numbers() (Topology method) get_file_extensions() (OutputFileFormat class method) get_frame_reader() (in module PQAnalysis.io.traj_file.frame_reader) get_line() (InputDictionary method) get_random_seed() (in module PQAnalysis.utils.random) get_type() (InputDictionary method) get_type_error_message() (in module PQAnalysis.type_checking) get_value() (InputDictionary method) glob() (ComposedDatatypesTransformer method)

H

handler (AtomicSystem attribute) has_charges (AtomicSystem property) has_energy (AtomicSystem property) has_forces (AtomicSystem property) has_pos (AtomicSystem property) has_stress (AtomicSystem property) has_vel (AtomicSystem property) has_virial (AtomicSystem property) header (CustomColorFormatter attribute) (MomentumDataWriter attribute) (MSDDataWriter attribute) (RDFDataWriter attribute) (SpectrumDataWriter attribute) (VACFDataWriter attribute) (VACFSpectrumDataWriter attribute) (VACFWindowedDataWriter attribute)

hessian_file (VibrationalAnalysisInputFileReader property) hessian_file_key (VibrationalAnalysisInputFileReader attribute) hessian_sign (VibrationalAnalysisInputFileReader property) hessian_sign_factor() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) hessian_sign_key (VibrationalAnalysisInputFileReader attribute)

I

id (Residue property) image() (AtomicSystem method) (Cell method) improper_linkers (BondedTopology property) index() (SelectionTransformer method) indices() (SelectionTransformer method) inertia_tensor() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) infer_format_from_extension() (OutputFileFormat class method) (TrajectoryFormat class method) infer_output_format() (in module PQAnalysis.analysis.output) INFO (OutputFileFormat attribute) info_file (PQInputFileReader property) InfoFileReader (class in PQAnalysis.io.info_file_reader) infrared_intensity() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) init_from_box_matrix() (Cell class method) InputDictionary (class in PQAnalysis.io.input_file_reader.input_file_parser) InputFileError InputFileFormat (class in PQAnalysis.io.input_file_reader.formats) InputFileFormatError InputFileParser (class in PQAnalysis.io.input_file_reader.input_file_parser)

InputFileVisitor (class in PQAnalysis.io.input_file_reader.input_file_parser) InputFileWarning INSTANTANEOUS_ENERGY (OutputFileFormat attribute) INT() (SelectionTransformer method) integer() (PrimitiveTransformer method) (SelectionTransformer method) intensities (VibrationalAnalysisResult attribute) intercept (MSDDiffusionFit attribute) internal_coordinates() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) internal_subspace() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) inverse_box_matrix (Cell property) is_comment_line() (in module PQAnalysis.utils.string) is_qmcf_type() (InputFileFormat class method) is_qmcfc_type() (MDEngineFormat class method) is_rpmd_start_file_defined (PQInputFileReader property) is_start_file_defined (PQInputFileReader property) is_vacuum (Cell property) isclose() (AtomicSystem method) (Cell method) (Trajectory method)

K

KERNELS (in module PQAnalysis.analysis.spectrum_broadening.spectrum_broadening) key() (ComposedDatatypesTransformer method)

keys() (InputDictionary method) known_keys (PQAnalysisInputFileReader attribute)

L

label (MSDDiffusionFit attribute) letters() (SelectionTransformer method) level_keys (CustomFormatter attribute) log_file (PQAnalysisInputFileReader property) log_file_key (PQAnalysisInputFileReader attribute) logger (AddMolecule attribute) (Atom attribute) (AtomicSystem attribute) (BaseFrameReader attribute) (BaseReader attribute) (BaseWriter attribute) (BondedTopology attribute) (BoxReader attribute) (BoxWriter attribute) (Cell attribute) (Element attribute) (Energy attribute) (EnergyFileReader attribute) (ExtXYZFrameReader attribute) (GenFileReader attribute) (GenFileWriter attribute) (InfoFileReader attribute) (InputDictionary attribute) (MoldescriptorReader attribute) (Momentum attribute) (MSD attribute) (MSDInputFileReader attribute) (NEPWriter attribute) (OptimizerFileReader attribute) (PQAnalysisInputFileReader attribute) (PQInputFileReader attribute) (RawTrajectoryReader attribute) (RDF attribute) (RDFInputFileReader attribute) (Residue attribute) (RestartFileReader attribute) (RestartFileWriter attribute) (Selection attribute) (ShakeTopologyGenerator attribute) (Topology attribute) (TopologyFileReader attribute) (TopologyFileWriter attribute) (Trajectory attribute) (TrajectoryReader attribute) (VACF attribute) (VACFInputFileReader attribute) (VibrationalAnalysisInputFileReader attribute) (XYZFrameReader attribute)

longest_level (CustomFormatter attribute) lower() (OutputFileFormat method) (TrajectoryFormat method)

M

main() (in module PQAnalysis.cli.add_molecules) (in module PQAnalysis.cli.build_nep_traj) (in module PQAnalysis.cli.build_spectrum) (in module PQAnalysis.cli.check_momentum) (in module PQAnalysis.cli.continue_input) (in module PQAnalysis.cli.convert) (in module PQAnalysis.cli.gen2xyz) (in module PQAnalysis.cli.main) (in module PQAnalysis.cli.msd) (in module PQAnalysis.cli.rdf) (in module PQAnalysis.cli.rst2xyz) (in module PQAnalysis.cli.traj2box) (in module PQAnalysis.cli.traj2extxyz) (in module PQAnalysis.cli.traj2qmcfc) (in module PQAnalysis.cli.vacf) (in module PQAnalysis.cli.vibrations) (in module PQAnalysis.cli.xyz2gen) (in module PQAnalysis.cli.xyz2rst) mass (Atom property) (AtomicSystem property) (Element property) mass_weighted_hessian() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) masses_matrix() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) MDEngineFormat (class in PQAnalysis.traj.formats) MDEngineFormatError member_repr() (BaseEnumFormat class method) message (AtomicSystemMassError attribute) (AtomicSystemPositionsError attribute) method (VACFInputFileReader property) method_key (VACFInputFileReader attribute) mode (BaseWriter property) mode_displacement() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) modes (VibrationalAnalysisInputFileReader property) modes_amplitude (VibrationalAnalysisInputFileReader property) modes_amplitude_key (VibrationalAnalysisInputFileReader attribute) modes_file (VibrationalAnalysisInputFileReader property) modes_file_key (VibrationalAnalysisInputFileReader attribute) modes_frames (VibrationalAnalysisInputFileReader property) modes_frames_key (VibrationalAnalysisInputFileReader attribute) modes_key (VibrationalAnalysisInputFileReader attribute) modes_prefix (VibrationalAnalysisInputFileReader property) modes_prefix_key (VibrationalAnalysisInputFileReader attribute) modes_temperature (VibrationalAnalysisInputFileReader property) modes_temperature_key (VibrationalAnalysisInputFileReader attribute) modes_threshold (VibrationalAnalysisInputFileReader property) modes_threshold_key (VibrationalAnalysisInputFileReader attribute) module PQAnalysis PQAnalysis.analysis PQAnalysis.analysis.momentum PQAnalysis.analysis.momentum.api PQAnalysis.analysis.momentum.exceptions PQAnalysis.analysis.momentum.momentum PQAnalysis.analysis.momentum.momentum_output_file_writer PQAnalysis.analysis.msd PQAnalysis.analysis.msd.api PQAnalysis.analysis.msd.exceptions PQAnalysis.analysis.msd.msd PQAnalysis.analysis.msd.msd_input_file_reader PQAnalysis.analysis.msd.msd_output_file_writer PQAnalysis.analysis.output PQAnalysis.analysis.rdf PQAnalysis.analysis.rdf.api PQAnalysis.analysis.rdf.exceptions PQAnalysis.analysis.rdf.rdf PQAnalysis.analysis.rdf.rdf_input_file_reader PQAnalysis.analysis.rdf.rdf_output_file_writer PQAnalysis.analysis.spectrum_broadening PQAnalysis.analysis.spectrum_broadening.api PQAnalysis.analysis.spectrum_broadening.exceptions PQAnalysis.analysis.spectrum_broadening.spectrum_broadening PQAnalysis.analysis.spectrum_broadening.spectrum_broadening_output_file_writer PQAnalysis.analysis.vacf PQAnalysis.analysis.vacf.api PQAnalysis.analysis.vacf.exceptions PQAnalysis.analysis.vacf.spectrum PQAnalysis.analysis.vacf.vacf PQAnalysis.analysis.vacf.vacf_input_file_reader PQAnalysis.analysis.vacf.vacf_output_file_writer PQAnalysis.analysis.vibrational PQAnalysis.analysis.vibrational.api PQAnalysis.analysis.vibrational.exceptions PQAnalysis.analysis.vibrational.vibrational_analysis PQAnalysis.analysis.vibrational.vibrational_input_file_reader PQAnalysis.atomic_system PQAnalysis.atomic_system.atomic_system PQAnalysis.atomic_system.exceptions PQAnalysis.cli PQAnalysis.cli.add_molecules PQAnalysis.cli.build_nep_traj PQAnalysis.cli.build_spectrum PQAnalysis.cli.check_momentum PQAnalysis.cli.continue_input PQAnalysis.cli.convert PQAnalysis.cli.gen2xyz PQAnalysis.cli.main PQAnalysis.cli.msd PQAnalysis.cli.rdf PQAnalysis.cli.rst2xyz PQAnalysis.cli.traj2box PQAnalysis.cli.traj2extxyz PQAnalysis.cli.traj2qmcfc PQAnalysis.cli.vacf PQAnalysis.cli.vibrations PQAnalysis.cli.xyz2gen PQAnalysis.cli.xyz2rst PQAnalysis.config PQAnalysis.core PQAnalysis.core.api PQAnalysis.core.atom PQAnalysis.core.atom.atom PQAnalysis.core.atom.element PQAnalysis.core.cell PQAnalysis.core.cell.cell PQAnalysis.core.exceptions PQAnalysis.core.residue PQAnalysis.exceptions PQAnalysis.formats PQAnalysis.io PQAnalysis.io.api PQAnalysis.io.base PQAnalysis.io.box_reader PQAnalysis.io.box_writer PQAnalysis.io.conversion_api PQAnalysis.io.energy_file_reader PQAnalysis.io.exceptions PQAnalysis.io.formats PQAnalysis.io.gen_file PQAnalysis.io.gen_file.api PQAnalysis.io.gen_file.exceptions PQAnalysis.io.gen_file.gen_file_reader PQAnalysis.io.gen_file.gen_file_writer PQAnalysis.io.info_file_reader PQAnalysis.io.input_file_reader PQAnalysis.io.input_file_reader.exceptions PQAnalysis.io.input_file_reader.formats PQAnalysis.io.input_file_reader.input_file_parser PQAnalysis.io.input_file_reader.pq PQAnalysis.io.input_file_reader.pq.output_files PQAnalysis.io.input_file_reader.pq.pq_input_file_reader PQAnalysis.io.input_file_reader.pq_analysis PQAnalysis.io.input_file_reader.pq_analysis.pqanalysis_input_file_reader PQAnalysis.io.moldescriptor_reader PQAnalysis.io.nep PQAnalysis.io.nep.exceptions PQAnalysis.io.nep.nep_writer PQAnalysis.io.optimizer_file_reader PQAnalysis.io.restart_file PQAnalysis.io.restart_file.api PQAnalysis.io.restart_file.exceptions PQAnalysis.io.restart_file.restart_reader PQAnalysis.io.restart_file.restart_writer PQAnalysis.io.topology_file PQAnalysis.io.topology_file.api PQAnalysis.io.topology_file.exceptions PQAnalysis.io.topology_file.topology_file_reader PQAnalysis.io.topology_file.topology_file_writer PQAnalysis.io.traj_file PQAnalysis.io.traj_file.api PQAnalysis.io.traj_file.exceptions PQAnalysis.io.traj_file.frame_reader PQAnalysis.io.traj_file.process_lines PQAnalysis.io.traj_file.raw_frame_reader PQAnalysis.io.traj_file.trajectory_reader PQAnalysis.io.traj_file.trajectory_writer PQAnalysis.io.virial PQAnalysis.io.virial.api PQAnalysis.io.virial.virial_reader PQAnalysis.io.write_api PQAnalysis.physical_data PQAnalysis.physical_data.energy PQAnalysis.physical_data.exceptions PQAnalysis.tools PQAnalysis.tools.add_molecule PQAnalysis.tools.traj_to_com_traj PQAnalysis.topology PQAnalysis.topology.api PQAnalysis.topology.bonded_topology PQAnalysis.topology.bonded_topology.angle PQAnalysis.topology.bonded_topology.bond PQAnalysis.topology.bonded_topology.bonded_topology PQAnalysis.topology.bonded_topology.dihedral PQAnalysis.topology.exceptions PQAnalysis.topology.selection PQAnalysis.topology.shake_topology PQAnalysis.topology.topology PQAnalysis.traj PQAnalysis.traj.api PQAnalysis.traj.exceptions PQAnalysis.traj.formats PQAnalysis.traj.trajectory PQAnalysis.type_checking PQAnalysis.types PQAnalysis.utils PQAnalysis.utils.common PQAnalysis.utils.custom_logging PQAnalysis.utils.decorators PQAnalysis.utils.files PQAnalysis.utils.math PQAnalysis.utils.progress PQAnalysis.utils.random PQAnalysis.utils.string PQAnalysis.utils.units PQAnalysis.version

moldescriptor_file (PQAnalysisInputFileReader property) moldescriptor_file_key (PQAnalysisInputFileReader attribute) MoldescriptorReader (class in PQAnalysis.io.moldescriptor_reader) MoldescriptorReaderError Momentum (class in PQAnalysis.analysis.momentum.momentum) MomentumDataWriter (class in PQAnalysis.analysis.momentum.momentum_output_file_writer) MomentumError MSD (class in PQAnalysis.analysis.msd.msd) msd() (in module PQAnalysis.analysis.msd.api) MSDCLI (class in PQAnalysis.cli.msd) MSDDataWriter (class in PQAnalysis.analysis.msd.msd_output_file_writer) MSDDiffusionFit (class in PQAnalysis.analysis.msd.msd) MSDError MSDInputFileReader (class in PQAnalysis.analysis.msd.msd_input_file_reader) MSDLogWriter (class in PQAnalysis.analysis.msd.msd_output_file_writer) MSDWarning multiline_statement() (InputFileVisitor method)

N

n_atoms (AtomicSystem property) (MSD property) (RDF property) (Residue property) (Topology property) (VACF property) n_atoms_per_residue (Topology property) n_bins (PQAnalysisInputFileReader property) n_bins_key (PQAnalysisInputFileReader attribute) n_frames (Momentum property) (RDF property) n_mm_residues (Topology property) n_qm_residues (Topology property) n_residues (Topology property) n_start (MSDInputFileReader property) n_unique_residues (Topology property) name (Atom property) (Residue property)

NATIVE (AnalysisOutputFormat attribute) nearest_neighbours() (AtomicSystem method) NEP (ExtXYZProfile attribute) NEPError NEPWriter (class in PQAnalysis.io.nep.nep_writer) no_intra_molecular (PQAnalysisInputFileReader property) no_intra_molecular_key (PQAnalysisInputFileReader attribute) normal_modes (VibrationalAnalysisResult attribute) normal_modes_file (VibrationalAnalysisInputFileReader property) normal_modes_file_key (VibrationalAnalysisInputFileReader attribute) not_defined_optional_keys() (PQAnalysisInputFileReader method) Np1DIntArray (class in PQAnalysis.types) Np1DNumberArray (class in PQAnalysis.types) Np2DIntArray (class in PQAnalysis.types) Np2DNumberArray (class in PQAnalysis.types) Np3x3NumberArray (in module PQAnalysis.types) NpnDNumberArray (class in PQAnalysis.types)

O

open() (BaseWriter method) OptimizerFileReader (class in PQAnalysis.io.optimizer_file_reader) OptimizerReaderError optional_keys (MSDInputFileReader attribute) (RDFInputFileReader attribute) (VACFInputFileReader attribute) (VibrationalAnalysisInputFileReader attribute) or_statement() (SelectionTransformer method) original_critical() (CustomLogger method)

original_error() (CustomLogger method) out_file (PQAnalysisInputFileReader property) out_file_key (PQAnalysisInputFileReader attribute) output_file (PQInputFileReader property) output_file_keys (PQInputFileReader attribute) output_format (BoxWriter property) OutputFileFormat (class in PQAnalysis.io.formats) OutputFileFormatError OVERWRITE (FileWritingMode attribute)

P

parse() (InputFileParser method) partial_charges (Residue property) pbc (AtomicSystem property) pop() (Trajectory method) pos (AtomicSystem property) PositiveInt (class in PQAnalysis.types) PQ (ExtXYZProfile attribute) (InputFileFormat attribute) (MDEngineFormat attribute) PQAnalysis module PQANALYSIS (InputFileFormat attribute) PQAnalysis.analysis module PQAnalysis.analysis.momentum module PQAnalysis.analysis.momentum.api module PQAnalysis.analysis.momentum.exceptions module PQAnalysis.analysis.momentum.momentum module PQAnalysis.analysis.momentum.momentum_output_file_writer module PQAnalysis.analysis.msd module PQAnalysis.analysis.msd.api module PQAnalysis.analysis.msd.exceptions module PQAnalysis.analysis.msd.msd module PQAnalysis.analysis.msd.msd_input_file_reader module PQAnalysis.analysis.msd.msd_output_file_writer module PQAnalysis.analysis.output module PQAnalysis.analysis.rdf module PQAnalysis.analysis.rdf.api module PQAnalysis.analysis.rdf.exceptions module PQAnalysis.analysis.rdf.rdf module PQAnalysis.analysis.rdf.rdf_input_file_reader module PQAnalysis.analysis.rdf.rdf_output_file_writer module PQAnalysis.analysis.spectrum_broadening module PQAnalysis.analysis.spectrum_broadening.api module PQAnalysis.analysis.spectrum_broadening.exceptions module PQAnalysis.analysis.spectrum_broadening.spectrum_broadening module PQAnalysis.analysis.spectrum_broadening.spectrum_broadening_output_file_writer module PQAnalysis.analysis.vacf module PQAnalysis.analysis.vacf.api module PQAnalysis.analysis.vacf.exceptions module PQAnalysis.analysis.vacf.spectrum module PQAnalysis.analysis.vacf.vacf module PQAnalysis.analysis.vacf.vacf_input_file_reader module PQAnalysis.analysis.vacf.vacf_output_file_writer module PQAnalysis.analysis.vibrational module PQAnalysis.analysis.vibrational.api module PQAnalysis.analysis.vibrational.exceptions module PQAnalysis.analysis.vibrational.vibrational_analysis module PQAnalysis.analysis.vibrational.vibrational_input_file_reader module PQAnalysis.atomic_system module PQAnalysis.atomic_system.atomic_system module PQAnalysis.atomic_system.exceptions module PQAnalysis.cli module PQAnalysis.cli.add_molecules module PQAnalysis.cli.build_nep_traj module PQAnalysis.cli.build_spectrum module PQAnalysis.cli.check_momentum module PQAnalysis.cli.continue_input module PQAnalysis.cli.convert module PQAnalysis.cli.gen2xyz module PQAnalysis.cli.main module PQAnalysis.cli.msd module PQAnalysis.cli.rdf module PQAnalysis.cli.rst2xyz module PQAnalysis.cli.traj2box module PQAnalysis.cli.traj2extxyz module PQAnalysis.cli.traj2qmcfc module PQAnalysis.cli.vacf module PQAnalysis.cli.vibrations module PQAnalysis.cli.xyz2gen module PQAnalysis.cli.xyz2rst module PQAnalysis.config module PQAnalysis.core module PQAnalysis.core.api module PQAnalysis.core.atom module PQAnalysis.core.atom.atom module PQAnalysis.core.atom.element module PQAnalysis.core.cell module PQAnalysis.core.cell.cell module PQAnalysis.core.exceptions module PQAnalysis.core.residue module PQAnalysis.exceptions module PQAnalysis.formats module PQAnalysis.io module PQAnalysis.io.api module PQAnalysis.io.base module PQAnalysis.io.box_reader module PQAnalysis.io.box_writer module PQAnalysis.io.conversion_api module PQAnalysis.io.energy_file_reader module PQAnalysis.io.exceptions module PQAnalysis.io.formats module PQAnalysis.io.gen_file module PQAnalysis.io.gen_file.api module PQAnalysis.io.gen_file.exceptions module PQAnalysis.io.gen_file.gen_file_reader module

PQAnalysis.io.gen_file.gen_file_writer module PQAnalysis.io.info_file_reader module PQAnalysis.io.input_file_reader module PQAnalysis.io.input_file_reader.exceptions module PQAnalysis.io.input_file_reader.formats module PQAnalysis.io.input_file_reader.input_file_parser module PQAnalysis.io.input_file_reader.pq module PQAnalysis.io.input_file_reader.pq.output_files module PQAnalysis.io.input_file_reader.pq.pq_input_file_reader module PQAnalysis.io.input_file_reader.pq_analysis module PQAnalysis.io.input_file_reader.pq_analysis.pqanalysis_input_file_reader module PQAnalysis.io.moldescriptor_reader module PQAnalysis.io.nep module PQAnalysis.io.nep.exceptions module PQAnalysis.io.nep.nep_writer module PQAnalysis.io.optimizer_file_reader module PQAnalysis.io.restart_file module PQAnalysis.io.restart_file.api module PQAnalysis.io.restart_file.exceptions module PQAnalysis.io.restart_file.restart_reader module PQAnalysis.io.restart_file.restart_writer module PQAnalysis.io.topology_file module PQAnalysis.io.topology_file.api module PQAnalysis.io.topology_file.exceptions module PQAnalysis.io.topology_file.topology_file_reader module PQAnalysis.io.topology_file.topology_file_writer module PQAnalysis.io.traj_file module PQAnalysis.io.traj_file.api module PQAnalysis.io.traj_file.exceptions module PQAnalysis.io.traj_file.frame_reader module PQAnalysis.io.traj_file.process_lines module PQAnalysis.io.traj_file.raw_frame_reader module PQAnalysis.io.traj_file.trajectory_reader module PQAnalysis.io.traj_file.trajectory_writer module PQAnalysis.io.virial module PQAnalysis.io.virial.api module PQAnalysis.io.virial.virial_reader module PQAnalysis.io.write_api module PQAnalysis.physical_data module PQAnalysis.physical_data.energy module PQAnalysis.physical_data.exceptions module PQAnalysis.tools module PQAnalysis.tools.add_molecule module PQAnalysis.tools.traj_to_com_traj module PQAnalysis.topology module PQAnalysis.topology.api module PQAnalysis.topology.bonded_topology module PQAnalysis.topology.bonded_topology.angle module PQAnalysis.topology.bonded_topology.bond module PQAnalysis.topology.bonded_topology.bonded_topology module PQAnalysis.topology.bonded_topology.dihedral module PQAnalysis.topology.exceptions module PQAnalysis.topology.selection module PQAnalysis.topology.shake_topology module PQAnalysis.topology.topology module PQAnalysis.traj module PQAnalysis.traj.api module PQAnalysis.traj.exceptions module PQAnalysis.traj.formats module PQAnalysis.traj.trajectory module PQAnalysis.type_checking module PQAnalysis.types module PQAnalysis.utils module PQAnalysis.utils.common module PQAnalysis.utils.custom_logging module PQAnalysis.utils.decorators module PQAnalysis.utils.files module PQAnalysis.utils.math module PQAnalysis.utils.progress module PQAnalysis.utils.random module PQAnalysis.utils.string module PQAnalysis.utils.units module PQAnalysis.version module PQAnalysisInputFileReader (class in PQAnalysis.io.input_file_reader.pq_analysis.pqanalysis_input_file_reader) PQException PQFileNotFoundError PQIndexError PQInputFileReader (class in PQAnalysis.io.input_file_reader.pq.pq_input_file_reader) PQKeyError PQNotImplementedError PQTypeError PQValueError PQWarning primitive_types (ComposedDatatypesTransformer attribute) PrimitiveTransformer (class in PQAnalysis.io.input_file_reader.input_file_parser) print_header() (in module PQAnalysis.utils.common) process_lines() (in module PQAnalysis.io.traj_file.process_lines) process_lines_with_atoms() (in module PQAnalysis.io.traj_file.process_lines) program_name() (AddMoleculesCLI class method) (BuildNEPTrajCLI class method) (BuildSpectrumCLI class method) (CheckMomentumCLI class method) (ContinueInputCLI class method) (ConvertCLI class method) (GEN2XYZCLI class method) (MSDCLI class method) (RDFCLI class method) (Rst2XYZCLI class method) (Traj2BoxCLI class method) (Traj2ExtXYZCLI class method) (Traj2QMCFCCLI class method) (VACFCLI class method) (VibrationsCLI class method) (XYZ2GENCLI class method) (XYZ2RstCLI class method)

Q

QMCFC (InputFileFormat attribute) (MDEngineFormat attribute)

qmcfc_atom() (ComposedDatatypesTransformer method) qmcfc_list() (ComposedDatatypesTransformer method) QMResidue (class in PQAnalysis.core.residue)

R

r_max (PQAnalysisInputFileReader property) r_max_key (PQAnalysisInputFileReader attribute) r_min (PQAnalysisInputFileReader property) r_min_key (PQAnalysisInputFileReader attribute) r_squared (MSDDiffusionFit attribute) randomize_positions() (AtomicSystem method) Range (class in PQAnalysis.types) range() (ComposedDatatypesTransformer method) raw_frame_generator() (RawTrajectoryReader method) RAW_READER_TRAJ_FORMATS (in module PQAnalysis.io.traj_file.raw_frame_reader) RawTrajectoryReader (class in PQAnalysis.io.traj_file.raw_frame_reader) RDF (class in PQAnalysis.analysis.rdf.rdf) rdf() (in module PQAnalysis.analysis.rdf.api) RDFCLI (class in PQAnalysis.cli.rdf) RDFDataWriter (class in PQAnalysis.analysis.rdf.rdf_output_file_writer) RDFError RDFInputFileReader (class in PQAnalysis.analysis.rdf.rdf_input_file_reader) RDFLogWriter (class in PQAnalysis.analysis.rdf.rdf_output_file_writer) RDFWarning read() (BaseFrameReader method) (BoxReader method) (EnergyFileReader method) (ExtXYZFrameReader method) (GenFileReader method) (InfoFileReader method) (MoldescriptorReader method) (MSDInputFileReader method) (OptimizerFileReader method) (PQAnalysisInputFileReader method) (PQInputFileReader method) (RDFInputFileReader method) (RestartFileReader method) (TopologyFileReader method) (TrajectoryReader method) (VACFInputFileReader method) (VibrationalAnalysisInputFileReader method) (XYZFrameReader method) read_analysis_table() (in module PQAnalysis.analysis.output) read_box() (in module PQAnalysis.io.box_reader) read_cell() (ExtXYZFrameReader method) read_charges() (XYZFrameReader method) read_first_frame() (RawTrajectoryReader method) read_forces() (XYZFrameReader method) read_gen_file() (in module PQAnalysis.io.gen_file.api) read_hessian_file() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) read_optimizer_file() (in module PQAnalysis.io.optimizer_file_reader) read_positions() (XYZFrameReader method) read_restart_file() (in module PQAnalysis.io.restart_file.api) read_static_charges() (in module PQAnalysis.analysis.vacf.api) read_stick_spectrum() (in module PQAnalysis.analysis.spectrum_broadening.spectrum_broadening) read_stress_file() (in module PQAnalysis.io.virial.api) read_topology_file() (in module PQAnalysis.io.topology_file.api) read_trajectory() (in module PQAnalysis.io.traj_file.api) read_trajectory_generator() (in module PQAnalysis.io.traj_file.api) read_velocities() (XYZFrameReader method) read_virial_file() (in module PQAnalysis.io.virial.api) red (CustomColorFormatter attribute) reduced_mass() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) reduced_masses (VibrationalAnalysisResult attribute) reference_residue_ids (Topology property)

reference_residues (Topology property) reference_selection (PQAnalysisInputFileReader property) reference_selection_key (PQAnalysisInputFileReader attribute) required_keys (MSDInputFileReader attribute) (RDFInputFileReader attribute) (VACFInputFileReader attribute) (VibrationalAnalysisInputFileReader attribute) reset (CustomColorFormatter attribute) Residue (class in PQAnalysis.core.residue) residue() (SelectionTransformer method) residue_atom_indices (Topology property) residue_ids (Topology property) residue_ids_per_residue (Topology property) residue_number() (SelectionTransformer method) residue_numbers (Topology property) ResidueError Residues (class in PQAnalysis.core.residue) residues (Topology property) ResidueWarning resolve_path() (PQAnalysisInputFileReader method) resolve_paths() (PQAnalysisInputFileReader method) RESTART (OutputFileFormat attribute) restart_file (PQAnalysisInputFileReader property) (PQInputFileReader property) restart_file_key (PQAnalysisInputFileReader attribute) RestartFileReader (class in PQAnalysis.io.restart_file.restart_reader) RestartFileReaderError RestartFileWriter (class in PQAnalysis.io.restart_file.restart_writer) RestartFileWriterError rotational_modes() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) rpmd_charge_file (PQInputFileReader property) rpmd_energy_file (PQInputFileReader property) rpmd_force_file (PQInputFileReader property) rpmd_restart_file (PQInputFileReader property) rpmd_start_file (PQInputFileReader property) rpmd_trajectory_file (PQInputFileReader property) rpmd_velocity_file (PQInputFileReader property) rst2xyz() (in module PQAnalysis.io.conversion_api) Rst2XYZCLI (class in PQAnalysis.cli.rst2xyz) run() (AddMoleculesCLI class method) (BuildNEPTrajCLI class method) (BuildSpectrumCLI class method) (CheckMomentumCLI class method) (ContinueInputCLI class method) (ConvertCLI class method) (GEN2XYZCLI class method) (Momentum method) (MSD method) (MSDCLI class method) (RDF method) (RDFCLI class method) (Rst2XYZCLI class method) (Traj2BoxCLI class method) (Traj2ExtXYZCLI class method) (Traj2QMCFCCLI class method) (VACF method) (VACFCLI class method) (VibrationsCLI class method) (XYZ2GENCLI class method) (XYZ2RstCLI class method)

S

schema (AnalysisDataWriter attribute) (AnalysisTable attribute) (MomentumDataWriter attribute) (MSDDataWriter attribute) (RDFDataWriter attribute) (SpectrumDataWriter attribute) (VACFDataWriter attribute) (VACFSpectrumDataWriter attribute) (VACFWindowedDataWriter attribute) select() (Selection method) select_from_restart_file() (in module PQAnalysis.topology.api) select_mode_indices() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) Selection (class in PQAnalysis.topology.selection) selection (PQAnalysisInputFileReader property) selection_from_restart_file_as_list() (in module PQAnalysis.topology.api) selection_key (PQAnalysisInputFileReader attribute) selection_object (ShakeTopologyGenerator property) SelectionCompatible (class in PQAnalysis.topology.selection) SelectionTransformer (class in PQAnalysis.topology.selection) SelectionVisitor (class in PQAnalysis.topology.selection) set_charges_no_checks() (AtomicSystem method) set_forces_no_checks() (AtomicSystem method) set_pos_no_checks() (AtomicSystem method) set_vel_no_checks() (AtomicSystem method)

setup_box_matrix() (Cell method) setup_logger() (in module PQAnalysis.utils.custom_logging) setup_residues() (Topology method) shake_linkers (BondedTopology property) ShakeTopologyGenerator (class in PQAnalysis.topology.shake_topology) signed_sqrt() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) slope (MSDDiffusionFit attribute) slope_stderr (MSDDiffusionFit attribute) spectrum_file (VACFInputFileReader property) spectrum_file_key (VACFInputFileReader attribute) SpectrumBroadeningError SpectrumDataWriter (class in PQAnalysis.analysis.spectrum_broadening.spectrum_broadening_output_file_writer) start_file (PQInputFileReader property) start_file_keys (PQInputFileReader attribute) start_key (MSDInputFileReader attribute) stop_frame (VACF property) stress (AtomicSystem property) STRESS (OutputFileFormat attribute) StressFileReader (class in PQAnalysis.io.virial.virial_reader) structure_file (VibrationalAnalysisInputFileReader property) structure_file_key (VibrationalAnalysisInputFileReader attribute) symbol (Atom property) (CustomElement property) (Element property) symmetrize_addition() (in module PQAnalysis.analysis.vibrational.vibrational_analysis)

T

target_selection (PQAnalysisInputFileReader property) target_selection_key (PQAnalysisInputFileReader attribute) time_step (MSDInputFileReader property) (VACFInputFileReader property) time_step_key (MSDInputFileReader attribute) (VACFInputFileReader attribute) topology (AtomicSystem property) Topology (class in PQAnalysis.topology.topology) topology (Trajectory property) TopologyError TopologyFileError TopologyFileReader (class in PQAnalysis.io.topology_file.topology_file_reader) TopologyFileWriter (class in PQAnalysis.io.topology_file.topology_file_writer) total_charge (Residue property) tqdm() (in module PQAnalysis.utils.progress) traj2box() (in module PQAnalysis.io.conversion_api) Traj2BoxCLI (class in PQAnalysis.cli.traj2box) traj2extxyz() (in module PQAnalysis.io.conversion_api)

Traj2ExtXYZCLI (class in PQAnalysis.cli.traj2extxyz) traj2qmcfc() (in module PQAnalysis.io.conversion_api) Traj2QMCFCCLI (class in PQAnalysis.cli.traj2qmcfc) traj_files (PQAnalysisInputFileReader property) traj_files_key (PQAnalysisInputFileReader attribute) traj_to_com_traj() (in module PQAnalysis.tools.traj_to_com_traj) Trajectory (class in PQAnalysis.traj.trajectory) trajectory_file (PQInputFileReader property) TrajectoryError TrajectoryFormat (class in PQAnalysis.traj.formats) TrajectoryFormatError TrajectoryReader (class in PQAnalysis.io.traj_file.trajectory_reader) TrajectoryReaderError TrajectoryWriter (class in PQAnalysis.io.traj_file.trajectory_writer) transformation_matrix() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) translational_modes() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) try_read_all_frames() (RawTrajectoryReader method) TSV (AnalysisOutputFormat attribute) type (TrajectoryWriter property)

U

unique_angle1_indices (BondedTopology property) unique_angle2_indices (BondedTopology property) unique_angle3_indices (BondedTopology property) unique_bond1_indices (BondedTopology property) unique_bond2_indices (BondedTopology property) unique_dihedral1_indices (BondedTopology property) unique_dihedral2_indices (BondedTopology property) unique_dihedral3_indices (BondedTopology property) unique_dihedral4_indices (BondedTopology property) unique_element_names (AtomicSystem property) unique_improper1_indices (BondedTopology property)

unique_improper2_indices (BondedTopology property) unique_improper3_indices (BondedTopology property) unique_improper4_indices (BondedTopology property) unique_shake_indices (BondedTopology property) unique_shake_target_indices (BondedTopology property) unit (VibrationalAnalysisInputFileReader property) unit_key (VibrationalAnalysisInputFileReader attribute) UNSIGNED_INT() (SelectionTransformer method) unsigned_integer() (SelectionTransformer method) use_full_atom_info (PQAnalysisInputFileReader property) use_full_atom_info_key (PQAnalysisInputFileReader attribute)

V

VACF (class in PQAnalysis.analysis.vacf.vacf) vacf() (in module PQAnalysis.analysis.vacf.api) vacf_spectrum() (in module PQAnalysis.analysis.vacf.spectrum) VACFCLI (class in PQAnalysis.cli.vacf) VACFDataWriter (class in PQAnalysis.analysis.vacf.vacf_output_file_writer) VACFError VACFInputFileReader (class in PQAnalysis.analysis.vacf.vacf_input_file_reader) VACFLogWriter (class in PQAnalysis.analysis.vacf.vacf_output_file_writer) VACFSpectrumDataWriter (class in PQAnalysis.analysis.vacf.vacf_output_file_writer) VACFWarning VACFWindowedDataWriter (class in PQAnalysis.analysis.vacf.vacf_output_file_writer) value() (ComposedDatatypesTransformer method) value_repr() (BaseEnumFormat class method) values() (BaseEnumFormat class method) vel (AtomicSystem property)

VEL (OutputFileFormat attribute) (TrajectoryFormat attribute) velocity_file (PQInputFileReader property) VibrationalAnalysisError VibrationalAnalysisInputFileReader (class in PQAnalysis.analysis.vibrational.vibrational_input_file_reader) VibrationalAnalysisResult (class in PQAnalysis.analysis.vibrational.vibrational_analysis) vibrations() (in module PQAnalysis.analysis.vibrational.api) VibrationsCLI (class in PQAnalysis.cli.vibrations) virial (AtomicSystem property) VIRIAL (OutputFileFormat attribute) VirialFileReader (class in PQAnalysis.io.virial.virial_reader) VirialFileReaderError visit() (InputFileVisitor method) (SelectionVisitor method) VMD (BoxFileFormat attribute) volume (Cell property)

W

wavenumber() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) wavenumber_grid() (in module PQAnalysis.analysis.spectrum_broadening.spectrum_broadening) wavenumbers (VibrationalAnalysisResult attribute) window (MSDInputFileReader property) (VACFInputFileReader property) window() (Trajectory method) window_function (VACFInputFileReader property) window_function_key (VACFInputFileReader attribute) WINDOW_FUNCTIONS (in module PQAnalysis.analysis.vacf.spectrum) window_generator() (TrajectoryReader method) window_key (MSDInputFileReader attribute) (VACFInputFileReader attribute) window_param (VACFInputFileReader property) window_param_key (VACFInputFileReader attribute) window_start (VACFInputFileReader property) window_start_key (VACFInputFileReader attribute) window_stop (VACFInputFileReader property) window_stop_key (VACFInputFileReader attribute) windowed_out_file (VACFInputFileReader property) windowed_out_file_key (VACFInputFileReader attribute) without_statement() (SelectionTransformer method) word() (PrimitiveTransformer method) (SelectionTransformer method) WRITE (FileWritingMode attribute) write() (AnalysisTableWriter method) (BoxWriter method) (GenFileWriter method) (in module PQAnalysis.io.write_api) (MomentumDataWriter method) (MSDDataWriter method) (RDFDataWriter method) (RestartFileWriter method) (SpectrumDataWriter method) (TopologyFileWriter method) (TrajectoryWriter method) (VACFDataWriter method) (VACFSpectrumDataWriter method) (VACFWindowedDataWriter method)

write_after_run() (MSDLogWriter method) (RDFLogWriter method) (VACFLogWriter method) write_analysis_table() (in module PQAnalysis.analysis.output) write_before_run() (MSDLogWriter method) (RDFLogWriter method) (VACFLogWriter method) write_box() (in module PQAnalysis.io.write_api) write_box_file() (BoxWriter method) write_calculate_output() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) write_extxyz_modes() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) write_from_atomic_system() (NEPWriter method) write_from_files() (NEPWriter method) write_from_trajectory() (NEPWriter method) write_gen_file() (in module PQAnalysis.io.gen_file.api) write_normal_modes() (in module PQAnalysis.analysis.vibrational.vibrational_analysis) write_restart_file() (AddMolecule method) (in module PQAnalysis.io.restart_file.api) write_table() (AnalysisDataWriter method) write_topology() (ShakeTopologyGenerator method) write_topology_file() (in module PQAnalysis.io.topology_file.api) write_trajectory() (in module PQAnalysis.io.traj_file.api) write_vmd() (BoxWriter method) write_xyz_modes() (in module PQAnalysis.analysis.vibrational.vibrational_analysis)

X

x (Cell property) XVG (AnalysisOutputFormat attribute) XYZ (OutputFileFormat attribute) (TrajectoryFormat attribute)

xyz2gen() (in module PQAnalysis.io.conversion_api) XYZ2GENCLI (class in PQAnalysis.cli.xyz2gen) xyz2rst() (in module PQAnalysis.io.conversion_api) XYZ2RstCLI (class in PQAnalysis.cli.xyz2rst) XYZFrameReader (class in PQAnalysis.io.traj_file.frame_reader)

Y

y (Cell property)

Z

z (Cell property)