Chemical Data Processing Library Python API - Version 1.1.1
Classes | Public Member Functions | Static Public Attributes | Properties | List of all members
CDPL.ConfGen.FragmentConformerGeneratorSettings Class Reference
+ Inheritance diagram for CDPL.ConfGen.FragmentConformerGeneratorSettings:

Classes

class  FragmentSettings
 

Public Member Functions

None __init__ ()
 Initializes the FragmentConformerGeneratorSettings instance.
 
None __init__ (FragmentConformerGeneratorSettings settings)
 Initializes a copy of the FragmentConformerGeneratorSettings instance settings. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
FragmentConformerGeneratorSettings assign (FragmentConformerGeneratorSettings settings)
 Replaces the current state of self with a copy of the state of the FragmentConformerGeneratorSettings instance settings. More...
 
None preserveInputBondingGeometries (bool preserve)
 
bool preserveInputBondingGeometries ()
 
None setForceFieldType (int type)
 
int getForceFieldType ()
 
None strictForceFieldParameterization (bool strict)
 
bool strictForceFieldParameterization ()
 
None setDielectricConstant (float de_const)
 
float getDielectricConstant ()
 
None setDistanceExponent (float dist_expo)
 
float getDistanceExponent ()
 
None setMaxNumRefinementIterations (int max_num)
 
int getMaxNumRefinementIterations ()
 
None setRefinementStopGradient (float grad_norm)
 
float getRefinementStopGradient ()
 
None setMacrocycleRotorBondCountThreshold (int max_size)
 
int getMacrocycleRotorBondCountThreshold ()
 
FragmentSettings getChainSettings ()
 
FragmentSettings getMacrocycleSettings ()
 
FragmentSettings getSmallRingSystemSettings ()
 
None setSmallRingSystemSamplingFactor (int min_rmsd)
 
int getSmallRingSystemSamplingFactor ()
 

Static Public Attributes

 DEFAULT = _HIDDEN_VALUE_
 
 FAST = _HIDDEN_VALUE_
 
 THOROUGH = _HIDDEN_VALUE_
 

Properties

 objectID = property(getObjectID)
 
 preserveInputBondingGeom = property(preserveInputBondingGeometries, preserveInputBondingGeometries)
 
 forceFieldType = property(getForceFieldType, setForceFieldType)
 
 strictForceFieldParam = property(strictForceFieldParameterization, strictForceFieldParameterization)
 
 dielectricConstant = property(getDielectricConstant, setDielectricConstant)
 
 distanceExponent = property(getDistanceExponent, setDistanceExponent)
 
 maxNumRefinementIterations = property(getMaxNumRefinementIterations, setMaxNumRefinementIterations)
 
 refinementStopGradient = property(getRefinementStopGradient, setRefinementStopGradient)
 
 macrocycleRotorBondCountThresh = property(getMacrocycleRotorBondCountThreshold, setMacrocycleRotorBondCountThreshold)
 
 chainSettings = property(getChainSettings)
 
 macrocycleSettings = property(getMacrocycleSettings)
 
 smallRingSysSettings = property(getSmallRingSystemSettings)
 
 smallRingSysSamplingFactor = property(getSmallRingSystemSamplingFactor, setSmallRingSystemSamplingFactor)
 

Constructor & Destructor Documentation

◆ __init__()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.__init__ ( FragmentConformerGeneratorSettings  settings)

Initializes a copy of the FragmentConformerGeneratorSettings instance settings.

Parameters
settingsThe FragmentConformerGeneratorSettings instance to copy.

Member Function Documentation

◆ getObjectID()

int CDPL.ConfGen.FragmentConformerGeneratorSettings.getObjectID ( )

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python FragmentConformerGeneratorSettings instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two FragmentConformerGeneratorSettings instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns
The numeric ID of the internally referenced C++ class instance.

◆ assign()

FragmentConformerGeneratorSettings CDPL.ConfGen.FragmentConformerGeneratorSettings.assign ( FragmentConformerGeneratorSettings  settings)

Replaces the current state of self with a copy of the state of the FragmentConformerGeneratorSettings instance settings.

Parameters
settingsThe FragmentConformerGeneratorSettings instance to copy.
Returns
self

◆ preserveInputBondingGeometries() [1/2]

None CDPL.ConfGen.FragmentConformerGeneratorSettings.preserveInputBondingGeometries ( bool  preserve)
Parameters
preserve

◆ preserveInputBondingGeometries() [2/2]

bool CDPL.ConfGen.FragmentConformerGeneratorSettings.preserveInputBondingGeometries ( )
Returns

◆ setForceFieldType()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.setForceFieldType ( int  type)
Parameters
type

◆ getForceFieldType()

int CDPL.ConfGen.FragmentConformerGeneratorSettings.getForceFieldType ( )
Returns

◆ strictForceFieldParameterization() [1/2]

None CDPL.ConfGen.FragmentConformerGeneratorSettings.strictForceFieldParameterization ( bool  strict)
Parameters
strict

◆ strictForceFieldParameterization() [2/2]

bool CDPL.ConfGen.FragmentConformerGeneratorSettings.strictForceFieldParameterization ( )
Returns

◆ setDielectricConstant()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.setDielectricConstant ( float  de_const)
Parameters
de_const

◆ getDielectricConstant()

float CDPL.ConfGen.FragmentConformerGeneratorSettings.getDielectricConstant ( )
Returns

◆ setDistanceExponent()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.setDistanceExponent ( float  dist_expo)
Parameters
dist_expo

◆ getDistanceExponent()

float CDPL.ConfGen.FragmentConformerGeneratorSettings.getDistanceExponent ( )
Returns

◆ setMaxNumRefinementIterations()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.setMaxNumRefinementIterations ( int  max_num)
Parameters
max_num

◆ getMaxNumRefinementIterations()

int CDPL.ConfGen.FragmentConformerGeneratorSettings.getMaxNumRefinementIterations ( )
Returns

◆ setRefinementStopGradient()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.setRefinementStopGradient ( float  grad_norm)
Parameters
grad_norm

◆ getRefinementStopGradient()

float CDPL.ConfGen.FragmentConformerGeneratorSettings.getRefinementStopGradient ( )
Returns

◆ setMacrocycleRotorBondCountThreshold()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.setMacrocycleRotorBondCountThreshold ( int  max_size)
Parameters
max_size

◆ getMacrocycleRotorBondCountThreshold()

int CDPL.ConfGen.FragmentConformerGeneratorSettings.getMacrocycleRotorBondCountThreshold ( )
Returns

◆ getChainSettings()

FragmentSettings CDPL.ConfGen.FragmentConformerGeneratorSettings.getChainSettings ( )
Returns

◆ getMacrocycleSettings()

FragmentSettings CDPL.ConfGen.FragmentConformerGeneratorSettings.getMacrocycleSettings ( )
Returns

◆ getSmallRingSystemSettings()

FragmentSettings CDPL.ConfGen.FragmentConformerGeneratorSettings.getSmallRingSystemSettings ( )
Returns

◆ setSmallRingSystemSamplingFactor()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.setSmallRingSystemSamplingFactor ( int  min_rmsd)
Parameters
min_rmsd

◆ getSmallRingSystemSamplingFactor()

int CDPL.ConfGen.FragmentConformerGeneratorSettings.getSmallRingSystemSamplingFactor ( )
Returns