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(self)
disown()

releases ownership of the pointer

eof(self) → bool
getFormat(self) → 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(self, text_block)
close(self)
disown()

releases ownership of the pointer

getFormat(self) → 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(self, st)
append(self, ct) → None
close(self)
disown()

releases ownership of the pointer

getFilename(self) → boost::filesystem::path const &
static getWriter()

schrodinger::StructureWriter::getWriter(filename, file_mode=OVERWRITE) -> 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)
static write(ct, filename) → None
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_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
MS_MICROKINETICS = 65
MS_ELECTROPORATION = 66
MS_TRANSITION_MOMENT_ORDER = 67
MS_SOLVATION_BUILDER = 68
MS_THIN_PLANE_SHEAR = 69
MS_SOLID_ELECTOLYTE_INTERPHASE = 70
MS_NANOREACTOR = 71
MS_TST_RATE_VIEWER = 72
MS_THERMAL_CONDUCTIVITY = 73