schrodinger.infra.structure module

exception schrodinger.infra.structure.PyStructureReaderException(exc)

Bases: Exception

__init__(exc)

Initialize self. See help(type(self)) for accurate signature.

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)

Initialize self. See help(type(self)) for accurate signature.

args
with_traceback()

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

class schrodinger.infra.structure.TextBlockReader

Bases: structure._TextBlockReader

EMPTY = ''
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

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)

Initialize self. See help(type(self)) for accurate signature.

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)

Initialize self. See help(type(self)) for accurate signature.

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 >

getWriter(filename) -> std::shared_ptr< schrodinger::StructureWriter >

next()

returns the next ‘this’ object

own()

returns/sets ownership of the pointer

this
thisown
static write(st, filename)
class schrodinger.infra.structure.WorkflowType

Bases: object

NONE = 0
PER_STRUCTURE = 1
POSE_VIEWER = 2
PHASE_COMMON_PH4 = 3
AUTOTS_ANALYSIS = 4
JAG_GEOPT = 5
MS_TG = 6
MS_OPTOELECTRONICS = 7
MS_PREPARE_FOR_MD = 8
MS_DISORDERED_SYSTEM = 9
MS_POLYMER_BUILDER = 10
MS_STRESS_STRAIN = 11
MS_PENETRANT_LOADING = 12
MS_ELASTIC_CONSTANTS = 13
MS_DIFFUSION_COEFFICIENT = 14
MS_VISCOSITY = 15
MS_AMORPHOUS_DIELECTRIC = 16
MS_POWDER_DIFFRACTION_PATTERN = 17
MS_SIMULATION_PROFILE = 18
MS_POLYMER_CHAIN_ANALYSIS = 19
MS_KMC_CHARGE_MOBILITY = 20
MS_ADSORPTION_ENERGY = 21
MS_MORPHOLOGY = 22
MS_GENETIC_OPTIMIZATION = 23
MS_CG_FF_ASSIGNMENT = 25
MS_SURFACES_INTERFACES = 26
MS_BANDSHAPE = 27
MS_DISORDERED_NO_SYSTEM = 28
MS_KMC_CHARGE_HOPPING = 29
MS_ORDER_PARAMETER = 30
MS_STRUCTURE_FACTOR = 31
MS_SURFACTANT_TILT = 32
MS_UNCERTIANTY_QUANTIFICATION = 33
MS_FREE_VOLUME = 34
RESIDUE_SCANNING = 35