Python: module xplorWrap

xplorWrap

low-level wrappers for the XPLOR interpreter. Explicit reference to this module should not normally be necessary. command(cmd, names) - evaluates an xplor expression names is a list of xplor variable names Returns a list of the values of those variables in the same order as they were requested. fastCommand(cmd, names) - same as command(), except the assumption is made that no atom properties are modified in the XPLOR interface- they are not copied back to the C++ side. This call is much more efficient than command(). shell() - pops one into the XPLOR interpreter shell. Return to the python prompt using XPLOR's END statement. select(selString) - low level atom selector - returns a list of atom indices. disableOutput() - disable output of the associated XPLOR process. The current output state is returned. enableOutput(state) - enable output of the associated XPLOR process, as specified in the optional state argument. If this argument is omitted, the output is specified to be fully verbose (echo=on, wrnlev=5). setRandomSeed(newSeed) - set XPLOR's random number seed. randomSeed() - get XPLOR's random number seed. uniformRandom() - return and random number between 0 and 1. # This file was automatically generated by SWIG (http://www.swig.org). # Version 4.0.2 # # Do not make changes to this file unless you know what you are doing--modify # the SWIG interface file instead.

Classes

builtins.object

XplorOutputState
XplorWrap

class XplorOutputState(builtins.object)

XplorOutputState(*args, **kwargs)

Methods defined here:

__init__(self, *args, **kwargs): Initialize self. See help(type(self)) for accurate signature.

__repr__ = _swig_repr(self)

Static methods defined here:

__swig_destroy__ = delete_XplorOutputState(...)

Data descriptors defined here:

__dict__: dictionary for instance variables (if defined)

__weakref__: list of weak references to the object (if defined)

echo

thisown: The membership flag

wrnlev

class XplorWrap(builtins.object)

XplorWrap(*args)

Methods defined here:

__init__(self, *args): Initialize self. See help(type(self)) for accurate signature.

__repr__ = _swig_repr(self)

closeFile(self, *args, **kwargs) -> 'bool'

command(self, *args, **kwargs) -> 'CDSList< String >'

deleteAtoms(self, *args, **kwargs) -> 'void'

derivs(self, *args, **kwargs) -> 'DerivList::VectorVec3'

disableOutput(self, *args, **kwargs) -> 'XplorOutputState'

enableOutput(self, *args, **kwargs) -> 'void'

energy(self, *args, **kwargs) -> 'float_type'

fastCommand(self, *args, **kwargs) -> 'CDSList< String >'

openFile(self, *args, **kwargs) -> 'int'

openTmpFileWithContents(self, *args, **kwargs) -> 'int'

pyXplorHelp(self, *args, **kwargs) -> 'String'

randomSeed(self, *args, **kwargs) -> 'double'

select(self, *args, **kwargs) -> 'CDSList< int >'

setRandomSeed(self, *args, **kwargs) -> 'void'

shell(self, *args, **kwargs) -> 'void'

simulation(self, *args, **kwargs) -> 'XplorSimulation *'

uniformRandom(self, *args, **kwargs) -> 'double'

Static methods defined here:

__swig_destroy__ = delete_XplorWrap(...)

resetXplorVars(*args, **kwargs) -> 'void'

xplorVars(*args, **kwargs) -> 'XplorVars *'

Data descriptors defined here:

__dict__: dictionary for instance variables (if defined)

__weakref__: list of weak references to the object (if defined)

local

thisown: The membership flag

Functions

XplorWrap_resetXplorVars(*args, **kwargs) -> 'void'

XplorWrap_xplorVars(*args) -> 'XplorVars *'

pyXplorHelp(*args) -> 'String'