schrodinger.infra.structure module

exception schrodinger.infra.structure.PyStructureReaderException(exc)

Bases: Exception

__init__(exc)

isEOF()

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.infra.structure.MmctSerializerException

Bases: RuntimeError

__init__(*args, **kwargs)

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

class schrodinger.infra.structure.FileFormat

Bases: object

MAESTRO = 0

PDB = 1

MOL2 = 4

SD = 3

CIF = 2

XYZ = 5

class schrodinger.infra.structure.TextBlockReader

Bases: structure._TextBlockReader

EMPTY = ''

__init__(*args, **kwargs)

acquire()

acquires ownership of the pointer

append()

appends another ‘this’ object

close()

disown()

releases ownership of the pointer

eof() → bool

getFormat() → schrodinger::FileFormat

next()

returns the next ‘this’ object

own()

returns/sets ownership of the pointer

this

thisown

class schrodinger.infra.structure.TextBlockWriter

Bases: structure._TextBlockWriter

__init__(*args, **kwargs)

acquire()

acquires ownership of the pointer

append(text_block)

close()

disown()

releases ownership of the pointer

getFormat() → schrodinger::FileFormat

next()

returns the next ‘this’ object

own()

returns/sets ownership of the pointer

this

thisown

class schrodinger.infra.structure.FileSplitStrategy

Bases: object

FileSize = 0

StructureCount = 1

class schrodinger.infra.structure.WorkflowMenuMaestroWriter

Bases: structure._WorkflowMenuMaestroWriter

WriteMode_APPEND = 0

WriteMode_OVERWRITE = 1

__init__(*args, **kwargs)

acquire()

acquires ownership of the pointer

append(st)

close()

disown()

releases ownership of the pointer

getFilename() → boost::filesystem::path const &

static getWriter(filename, file_mode) → std::shared_ptr< schrodinger::StructureWriter >

static getWriter(filename) → std::shared_ptr< schrodinger::StructureWriter >

next()

returns the next ‘this’ object

own()

returns/sets ownership of the pointer

this

thisown

static toString(st) → std::string

static write(st, filename)

class schrodinger.infra.structure.WorkflowType

Bases: object

NONE = 0

PER_STRUCTURE = 1

POSE_VIEWER = 2

PROTEIN_DOCKING_POSE = 3

PHASE_COMMON_PH4 = 4

ANTIBODY_MODEL = 5

AUTOTS_ANALYSIS = 6

JAG_GEOPT = 7

JAG_SCAN = 8

JAG_MACRO_PKA_RESULTS = 9

HYDROKINETIC_RATING = 10

MS_TG = 11

MS_OPTOELECTRONICS = 12

MS_PREPARE_FOR_MD = 13

MS_DISORDERED_SYSTEM = 14

MS_POLYMER_BUILDER = 15

MS_STRESS_STRAIN = 16

MS_PENETRANT_LOADING = 17

MS_ELASTIC_CONSTANTS = 18

MS_DIFFUSION_COEFFICIENT = 19

MS_VISCOSITY = 20

MS_AMORPHOUS_DIELECTRIC = 21

MS_POWDER_DIFFRACTION_PATTERN = 22

MS_SIMULATION_PROFILE = 23

MS_POLYMER_CHAIN_ANALYSIS = 24

MS_KMC_CHARGE_MOBILITY = 25

MS_ADSORPTION_ENERGY = 26

MS_MORPHOLOGY = 27

MS_GENETIC_OPTIMIZATION = 28

MS_POLYMER_CROSSLINK = 29

MS_CG_FF_ASSIGNMENT = 30

MS_SURFACES_INTERFACES = 31

MS_BANDSHAPE = 32

MS_DISORDERED_NO_SYSTEM = 33

MS_KMC_CHARGE_HOPPING = 34

MS_ORDER_PARAMETER = 35

MS_STRUCTURE_FACTOR = 36

MS_SURFACTANT_TILT = 37

MS_UNCERTIANTY_QUANTIFICATION = 38

MS_FREE_VOLUME = 39

MS_ELECTROLYTE_ANALYSIS = 40

MS_CLUSTER_ANALYSIS = 41

MS_BAND_STRUCTURE = 42

MS_DENSITY_OF_STATES = 43

MS_PROJECTED_DENSITY_OF_STATES = 44

MS_PHONON_DENSITY_OF_STATES = 45

MS_PHONON_DISPERSION = 46

MS_ESM_DENSITY_POTENTIAL = 47

MS_DIELECTRIC_FUNCTION = 48

MS_EQUATION_OF_STATE = 49

MS_CONVERGENCE_TESTS = 50

RESIDUE_SCANNING = 51

MS_EXCITED_STATE_ANALYSIS = 52

MS_SURFACE_TENSION = 53

MS_TORSION_PROFILE_ANALYSIS = 54

MS_BOND_DISSOCIATION = 55

MS_MD_BUILDERS_MAE = 56

MS_MD_BUILDERS_CMS = 57

PRIME_HOMOLOGY = 58

MS_TRAJECTORY_ESP_ANALYSIS = 59

MS_EVAPORATION_ANALYSIS = 60

MS_VISCOSITY_DIFFUSION = 61

MS_MD_TRAJ_ANALYSIS = 62

MS_CG_FF_BUILDER = 63

MS_DROPLET_CONTACT = 64