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

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

PHASE_COMMON_PH4 = 3

ANTIBODY_MODEL = 4

AUTOTS_ANALYSIS = 5

JAG_GEOPT = 6

HYDROKINETIC_RATING = 7

MS_TG = 8

MS_OPTOELECTRONICS = 9

MS_PREPARE_FOR_MD = 10

MS_DISORDERED_SYSTEM = 11

MS_POLYMER_BUILDER = 12

MS_STRESS_STRAIN = 13

MS_PENETRANT_LOADING = 14

MS_ELASTIC_CONSTANTS = 15

MS_DIFFUSION_COEFFICIENT = 16

MS_VISCOSITY = 17

MS_AMORPHOUS_DIELECTRIC = 18

MS_POWDER_DIFFRACTION_PATTERN = 19

MS_SIMULATION_PROFILE = 20

MS_POLYMER_CHAIN_ANALYSIS = 21

MS_KMC_CHARGE_MOBILITY = 22

MS_ADSORPTION_ENERGY = 23

MS_MORPHOLOGY = 24

MS_GENETIC_OPTIMIZATION = 25

MS_POLYMER_CROSSLINK = 26

MS_CG_FF_ASSIGNMENT = 27

MS_SURFACES_INTERFACES = 28

MS_BANDSHAPE = 29

MS_DISORDERED_NO_SYSTEM = 30

MS_KMC_CHARGE_HOPPING = 31

MS_ORDER_PARAMETER = 32

MS_STRUCTURE_FACTOR = 33

MS_SURFACTANT_TILT = 34

MS_UNCERTIANTY_QUANTIFICATION = 35

MS_FREE_VOLUME = 36

MS_ELECTROLYTE_ANALYSIS = 37

MS_CLUSTER_ANALYSIS = 38

MS_BAND_STRUCTURE = 39

MS_DENSITY_OF_STATES = 40

MS_PROJECTED_DENSITY_OF_STATES = 41

MS_PHONON_DENSITY_OF_STATES = 42

MS_PHONON_DISPERSION = 43

MS_ESM_DENSITY_POTENTIAL = 44

MS_DIELECTRIC_FUNCTION = 45

MS_EQUATION_OF_STATE = 46

MS_CONVERGENCE_TESTS = 47

RESIDUE_SCANNING = 48

MS_EXCITED_STATE_ANALYSIS = 49

MS_SURFACE_TENSION = 50

MS_TORSION_PROFILE_ANALYSIS = 51

MS_BOND_DISSOCIATION = 52

MS_MD_BUILDERS_MAE = 53

MS_MD_BUILDERS_CMS = 54

PRIME_HOMOLOGY = 55

MS_TRAJECTORY_ESP_ANALYSIS = 56

MS_EVAPORATION_ANALYSIS = 57

MS_VISCOSITY_DIFFUSION = 58

MS_MD_TRAJ_ANALYSIS = 59

MS_CG_FF_BUILDER = 60