schrodinger.infra.structure module

exception schrodinger.infra.structure.PyStructureReaderException(exc)[source]

Bases: Exception

__init__(exc)[source]
isEOF()[source]
args
with_traceback()

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

exception schrodinger.infra.structure.MmctSerializerException[source]

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[source]

Bases: object

MAESTRO = 0
PDB = 1
MOL2 = 4
SD = 3
CIF = 2
class schrodinger.infra.structure.TextBlockReader[source]

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[source]

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[source]

Bases: object

FileSize = 0
StructureCount = 1
class schrodinger.infra.structure.WorkflowMenuMaestroWriter[source]

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[source]

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
HYDROKINETIC_RATING = 8
MS_TG = 9
MS_OPTOELECTRONICS = 10
MS_PREPARE_FOR_MD = 11
MS_DISORDERED_SYSTEM = 12
MS_POLYMER_BUILDER = 13
MS_STRESS_STRAIN = 14
MS_PENETRANT_LOADING = 15
MS_ELASTIC_CONSTANTS = 16
MS_DIFFUSION_COEFFICIENT = 17
MS_VISCOSITY = 18
MS_AMORPHOUS_DIELECTRIC = 19
MS_POWDER_DIFFRACTION_PATTERN = 20
MS_SIMULATION_PROFILE = 21
MS_POLYMER_CHAIN_ANALYSIS = 22
MS_KMC_CHARGE_MOBILITY = 23
MS_ADSORPTION_ENERGY = 24
MS_MORPHOLOGY = 25
MS_GENETIC_OPTIMIZATION = 26
MS_CG_FF_ASSIGNMENT = 28
MS_SURFACES_INTERFACES = 29
MS_BANDSHAPE = 30
MS_DISORDERED_NO_SYSTEM = 31
MS_KMC_CHARGE_HOPPING = 32
MS_ORDER_PARAMETER = 33
MS_STRUCTURE_FACTOR = 34
MS_SURFACTANT_TILT = 35
MS_UNCERTIANTY_QUANTIFICATION = 36
MS_FREE_VOLUME = 37
MS_ELECTROLYTE_ANALYSIS = 38
MS_CLUSTER_ANALYSIS = 39
MS_BAND_STRUCTURE = 40
MS_DENSITY_OF_STATES = 41
MS_PROJECTED_DENSITY_OF_STATES = 42
MS_PHONON_DENSITY_OF_STATES = 43
MS_PHONON_DISPERSION = 44
MS_ESM_DENSITY_POTENTIAL = 45
MS_DIELECTRIC_FUNCTION = 46
MS_EQUATION_OF_STATE = 47
MS_CONVERGENCE_TESTS = 48
RESIDUE_SCANNING = 49
MS_EXCITED_STATE_ANALYSIS = 50
MS_SURFACE_TENSION = 51
MS_TORSION_PROFILE_ANALYSIS = 52
MS_BOND_DISSOCIATION = 53
MS_MD_BUILDERS_MAE = 54
MS_MD_BUILDERS_CMS = 55
PRIME_HOMOLOGY = 56
MS_TRAJECTORY_ESP_ANALYSIS = 57
MS_EVAPORATION_ANALYSIS = 58
MS_VISCOSITY_DIFFUSION = 59
MS_MD_TRAJ_ANALYSIS = 60
MS_CG_FF_BUILDER = 61