Python: module simulationWorld

simulationWorld

common Xplor-NIH execution environment there is one of SimulationWorld object, which can be obtained using the SimulationWorld_world() function. The SimulationWorld contains the following infrastructure items: timeFactor() -returns the conversion from the internal time representation to picoseconds. kBoltzmann() -returns the Boltzmann constant in internal units. random -a global instance of the RandomNum class setRandomSeed(seed) -method used to reset all random number seeds. This resets the seed in python's random module, the global RandomNum seed, and the seed used in the XPLOR interface. logLevel() / setLogLevel("none" | "normal" | "all" | "debug") -get/set the current logging level. This functionality is not currently utilized much. cpuTime() - return the total CPU time since program start. This time includes that of child processes which have been properly terminated. The units currently input to xplor-nih are length: Angstroms time: ps energy: Kcal/mol mass: atomic-mass-unit charge: electron-charge physical constants in SI units ------------------------------ Kb = 1.380662 E-23 J/K Na = 6.022045 E23 1/mol e = 1.6021892 E-19 C eps = 8.85418782 E-12 F/m 1 Kcal = 4184.0 J 1 amu = 1.6605655 E-27 Kg 1 A = 1.0 E-10 m Internally, AKMA units are used: timeFactor = SQRT ( ( 1A )**2 * 1amu * Na / 1Kcal ) kBoltzmann = Na *Kb / 1 Kcal) # 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

RandomNum
RandomSeeder
SimulationWorld

class RandomNum(builtins.object)

RandomNum(*args, **kwargs)

Methods defined here:

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

__repr__ = _swig_repr(self)

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

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

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

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

Static methods defined here:

__swig_destroy__ = delete_RandomNum(...)

Data descriptors defined here:

__dict__: dictionary for instance variables (if defined)

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

thisown: The membership flag

class RandomSeeder(builtins.object)

RandomSeeder(*args, **kwargs)

Methods defined here:

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

__repr__ = _swig_repr(self)

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

Static methods defined here:

__swig_destroy__ = delete_RandomSeeder(...)

Data descriptors defined here:

__dict__: dictionary for instance variables (if defined)

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

thisown: The membership flag

class SimulationWorld(builtins.object)

SimulationWorld(*args, **kwargs)

Methods defined here:

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

__repr__ = _swig_repr(self)

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

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

logLevel(self, *args, **kwargs) -> 'SimulationWorld::LogLevel'

memoryUsed(self, *args, **kwargs) -> 'unsigned long'

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

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

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

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

Static methods defined here:

__swig_destroy__ = delete_SimulationWorld(...)

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

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

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

world(*args, **kwargs) -> 'SimulationWorld *'

Data descriptors defined here:

__dict__: dictionary for instance variables (if defined)

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

random

thisown: The membership flag

Data and other attributes defined here:

LOG_ALL = 10

LOG_DEBUG = 15

LOG_NONE = 0

LOG_NORMAL = 5

Functions

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

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

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

SimulationWorld_world(*args) -> 'SimulationWorld *'

pyXplorHelp(*args) -> 'String'

world()