8 #ifndef INCLUDE_MOLASSEMBLER_OPTIONS_H
9 #define INCLUDE_MOLASSEMBLER_OPTIONS_H
18 namespace Molassembler {
206 pyramidalInversion =
true;
207 berryPseudorotation =
true;
208 bartellMechanism =
true;
213 pyramidalInversion =
false;
214 berryPseudorotation =
false;
215 bartellMechanism =
false;
static bool bartellMechanism
Definition: Options.h:202
Contains all global settings for the library.
Definition: Options.h:174
static void enable()
Sets high temperature approximation where all thermalizations are enabled.
Definition: Options.h:205
ShapeTransition
Influences the choice of shape in substituent additions and removals that lead to increases or decrea...
Definition: Options.h:158
ChiralStatePreservation
Specifies the effects of graph modifications on chiral centers.
Definition: Options.h:129
Model thermal effects on stereopermutation interconversions.
Definition: Options.h:176
static void disable()
Sets low temperature approximation where all thermalizations are disabled.
Definition: Options.h:212
static bool pyramidalInversion
Definition: Options.h:184
Don't try to preserve chiral state.
Defines symmetry names and total count.
static ShapeTransition shapeTransition
Specifies AtomStereopermutator shape choice behavior on ligand additions or removals.
Definition: Options.h:232
Wrapper class to typify Angstrom scale positional information.
static ChiralStatePreservation chiralStatePreservation
Sets the manner in which chiral state is preserved for all Molecules.
Definition: Options.h:224
static bool berryPseudorotation
Definition: Options.h:193
Random::Engine & randomnessEngine()
Randomness source for the entire library.
Engine wrapper around temple's JSF PRNG for centralized re-seeding.