simulationWorld |
index |
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.
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