Molassembler  3.0.0
Molecule graph and conformer library
 All Data Structures Namespaces Files Functions Variables Typedefs Enumerations Enumerator Macros Pages
Scine::Molassembler::Options::Thermalization Struct Reference

Model thermal effects on stereopermutation interconversions. More...

#include <Options.h>

Static Public Member Functions

static void enable ()
 Sets high temperature approximation where all thermalizations are enabled.
 
static void disable ()
 Sets low temperature approximation where all thermalizations are disabled.
 

Static Public Attributes

static bool pyramidalInversion
 
static bool berryPseudorotation
 
static bool bartellMechanism
 

Detailed Description

Model thermal effects on stereopermutation interconversions.

Field Documentation

bool Scine::Molassembler::Options::Thermalization::bartellMechanism
static

Unlinked pentagonal bipyramid substituents interconvert freely

If set and there are no linked substituents in a pentagonal bipyramid shape, stereopermutations are thermalized.

Default is on.

bool Scine::Molassembler::Options::Thermalization::berryPseudorotation
static

Unlinked trigonal bipyramid substituents interconvert freely

If set and there are no linked substituents in a trigonal bipyramid shape, stereopermutations are thermalized.

Default is on.

bool Scine::Molassembler::Options::Thermalization::pyramidalInversion
static

Nitrogen atoms not part of a small cycle invert quickly

If set, only vacant tetrahedron nitrogen atoms in particularly strained cycles (3, 4) can be stereopermutators.

Default is on.


The documentation for this struct was generated from the following file: