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.

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

• Molassembler/Options.h