simulationWorld
index
/home/schwitrs/bzr-repo/xplor-python3/bin.Linux_x86_64/simulationWorld.py

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()