stormm::synthesis::ValenceDelegator Class Reference

Object to track how different valence terms in a topology are delegated. Valence work units may evaluate a valence term without being responsible for moving both atoms, or even for moving any of the atoms at all. Each valence term is only fully delegated once valence work units that evaluate it are responsible for moving all atoms that the valence term contains. In order for a work unit to move any atom, it must evaluate all valence terms that include that atom. More...

#include <valence_workunit.h>

Public Member Functions
	ValenceDelegator (const AtomGraph *ag_in, const RestraintApparatus *ra_in=nullptr)
	The object is constructed based on a single topology and oversees the construction of an array of valence work units.
int	getAtomAssignmentCount (int atom_index) const
	Get the number of work units to which a particular atom is (currently) assigned.
int	getFirstUnassignedAtom () const
	Get the index of the first unassigned atom in the topology.
std::vector< int >	getBondAffectors (const std::vector< int > &atom_indices) const
	Get a list of bonds affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.
std::vector< int >	getAngleAffectors (const std::vector< int > &atom_indices) const
	Get a list of harmonic angle terms affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.
std::vector< int >	getDihedralAffectors (const std::vector< int > &atom_indices) const
	Get a list of cosine-based dihedrals affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.
std::vector< int >	getUreyBradleyAffectors (const std::vector< int > &atom_indices) const
	Get a list of Urey-Bradley harmonic angles affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.
std::vector< int >	getCharmmImproperAffectors (const std::vector< int > &atom_indices) const
	Get a list of CHARMM improper dihedral terms affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.
std::vector< int >	getCmapAffectors (const std::vector< int > &atom_indices) const
	Get a list of CMAP terms affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.
std::vector< int >	getInferred14Affectors (const std::vector< int > &atom_indices) const
	Get a list of inferred 1:4 attenuated non-bonded interactions affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.
std::vector< int >	getPositionalRestraintAffectors (const std::vector< int > &atom_indices) const
	Get a list of positional restraints affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.
std::vector< int >	getDistanceRestraintAffectors (const std::vector< int > &atom_indices) const
	Get a list of distance restraints affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.
std::vector< int >	getAngleRestraintAffectors (const std::vector< int > &atom_indices) const
	Get a list of three-point angle restraints affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.
std::vector< int >	getDihedralRestraintAffectors (const std::vector< int > &atom_indices) const
	Get a list of four-point dihedral angle restraints affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.
std::vector< int >	getVirtualSiteAffectors (const std::vector< int > &atom_indices) const
	Get a list of virtual site frames affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.
std::vector< int >	getSettleGroupAffectors (const std::vector< int > &atom_indices) const
	Get a list of SETTLE (fast, rigid water) constraint groups affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.
std::vector< int >	getConstraintGroupAffectors (const std::vector< int > &atom_indices) const
	Get a list of hub-and-spoke constraint groups affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.
std::vector< int >	findMovementPartners (int atom_idx, const std::vector< int > &caller_stack={}) const
	Find all partners of a given atom such that the work unit will be able to correctly move the atom. This implies all other participants in any constraint group that includes the atom, or (if the atom is a virtual site) all frame atoms and any constraint groups which they participate in. The returned list provides indices of atoms as they are found in the original topology. It is pruned to remove duplicates.
std::vector< int >	findForcePartners (int atom_idx, const std::vector< int > &caller_stack={}) const
	Find all partners of a given atom such that the work unit will be able to correctly evaluate the force need to move the atom. This implies other atoms that participate in any valence terms, inferred 1:4 interactions, or restraints involving the atom, as well as other atoms which participate in a virtual site frame with which the atom of interest is involved. If the atom of interest is one of the frame atoms to a virtual site, the relevant atoms also include any atoms involved in valence interactions (i.e. inferred non-bonded 1:4 interactions) with the virtual site itself.
std::vector< int >	getUpdateDependencies (const int atom_index) const
	Accumulate a list of all atoms which have bearing on the way that a particular atom shall move. This routine will loop over the ValenceDelgator's bounded arrays for valence terms, restraints, virtual sites, and various constraint groups to determine any other atoms that must move, and any atoms which can contribute forces.
int	getUpdateWorkUnit (int atom_index) const
	Get the work unit currently assigned to update an atom's position and velocity. The value of -1 signifies that no work unit has yet been assigned to handle the atom.
int	getBondAccumulatorWorkUnit (const int bond_index) const
	Get the work unit currently assigned to contribute a particular bond term's energy into the global accumulator.
int	getAngleAccumulatorWorkUnit (const int angl_index) const
	Get the work unit currently assigned to contribute a particular harmonic angle term's energy into the global accumulator.
int	getDihedralAccumulatorWorkUnit (const int dihe_index) const
	Get the work unit currently assigned to contribute a particular cosine-based dihedral term's energy into the global accumulator.
int	getUreyBradleyAccumulatorWorkUnit (const int ubrd_index) const
	Get the work unit currently assigned to contribute a particular Urey-Bradley term's energy into the global accumulator.
int	getCharmmImproperAccumulatorWorkUnit (const int cimp_index) const
	Get the work unit currently assigned to contribute a particular CHARMM improper dihedral term's energy into the global accumulator.
int	getCmapAccumulatorWorkUnit (const int cmap_index) const
	Get the work unit currently assigned to contribute a particular CMAP term's energy into the global accumulator.
int	getInferred14AccumulatorWorkUnit (const int infr14_index) const
	Get the work unit currently assigned to contribute a particular inferred 1:4 attenuated pair interaction energy into the global accumulator.
int	getPositionalRestraintAccumulatorWorkUnit (const int rposn_index) const
	Get the work unit currently assigned to contribute a particular positional restraint penalty energy into the global accumulator.
int	getDistanceRestraintAccumulatorWorkUnit (const int rbond_index) const
	Get the work unit currently assigned to contribute a particular distance restraint penalty energy into the global accumulator.
int	getAngleRestraintAccumulatorWorkUnit (const int rangl_index) const
	Get the work unit currently assigned to contribute a particular three-point angle restraint penalty energy into the global accumulator.
int	getDihedralRestraintAccumulatorWorkUnit (const int rdihe_index) const
	Get the work unit currently assigned to contribute a particular four-point dihedral restraint penalty energy into the global accumulator.
const AtomGraph *	getTopologyPointer () const
	Get a pointer to the topology that this delegator was built for.
const RestraintApparatus *	getRestraintApparatusPointer () const
	Get a pointer to the topology that this delegator was built for.
bool	checkPresence (int atom_index, int vwu_index) const
	Check that an atom is present in a particular work unit.
void	markAtomAddition (int vwu_index, int atom_index)
	Mark the addition of an atom to a specific ValenceWorkUnit.
bool	setUpdateWorkUnit (int atom_index, int vwu_index)
	Mark the updates (position, velocity) of a particular atom in the topology as the responsibility of a particular work unit in the list. Returns TRUE if the assignment is successful, or FALSE if the assignment has already been made to some work unit.
bool	setBondAccumulatorWorkUnit (int bond_index, int vwu_index)
	Mark the work unit that will accumulate the potential due to a specific bond interaction. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.
bool	setAngleAccumulatorWorkUnit (int angl_index, int vwu_index)
	Mark the work unit that will accumulate the potential due to a specific harmonic angle interaction. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.
bool	setDihedralAccumulatorWorkUnit (int dihe_index, int vwu_index)
	Mark the work unit that will accumulate the potential due to a specific cosine-based dihedral interaction. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.
bool	setUreyBradleyAccumulatorWorkUnit (int ubrd_index, int vwu_index)
	Mark the work unit that will accumulate the potential due to a specific Urey-Bradley interaction. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.
bool	setCharmmImproperAccumulatorWorkUnit (int cimp_index, int vwu_index)
	Mark the work unit that will accumulate the potential due to a specific CHARMM improper dihedral interaction. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.
bool	setCmapAccumulatorWorkUnit (int cmap_index, int vwu_index)
	Mark the work unit that will accumulate the potential due to a specific CMAP splined surface interaction. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.
bool	setInferred14AccumulatorWorkUnit (int infr14_index, int vwu_index)
	Mark the work unit that will accumulate the potential due to a specific inferred 1:4 non-bonded, attenuated interaction. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.
bool	setPositionalRestraintAccumulatorWorkUnit (int rposn_index, int vwu_index)
	Mark the work unit that will accumulate the potential due to a positional restraint. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.
bool	setDistanceRestraintAccumulatorWorkUnit (int rbond_index, int vwu_index)
	Mark the work unit that will accumulate the potential due to a distance restraint. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.
bool	setAngleRestraintAccumulatorWorkUnit (int rangl_index, int vwu_index)
	Mark the work unit that will accumulate the potential due to a three-point angle restraint. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.
bool	setDihedralRestraintAccumulatorWorkUnit (int rdihe_index, int vwu_index)
	Mark the work unit that will accumulate the potential due to a four-point dihedral restraint. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.

Detailed Description

Object to track how different valence terms in a topology are delegated. Valence work units may evaluate a valence term without being responsible for moving both atoms, or even for moving any of the atoms at all. Each valence term is only fully delegated once valence work units that evaluate it are responsible for moving all atoms that the valence term contains. In order for a work unit to move any atom, it must evaluate all valence terms that include that atom.

Constructor & Destructor Documentation

ValenceDelegator()

stormm::synthesis::ValenceDelegator::ValenceDelegator	(	const AtomGraph *	ag_in,
		const RestraintApparatus *	ra_in = nullptr )

The object is constructed based on a single topology and oversees the construction of an array of valence work units.

Parameters

ag_in	Pointer to the topology containing valence terms to delegate among work units
ra_in	Pointer to the complete collection of restraints applicable to the system

Member Function Documentation

checkPresence()

bool stormm::synthesis::ValenceDelegator::checkPresence	(	int	atom_index,
		int	vwu_index ) const

Check that an atom is present in a particular work unit.

Parameters

atom_index	The topological index of the atom of interest
vwu_index	Index of the ValenceWorkUnit in a list that this delegator is managing

findForcePartners()

std::vector< int > stormm::synthesis::ValenceDelegator::findForcePartners	(	int	atom_idx,
		const std::vector< int > &	caller_stack = {} ) const

Find all partners of a given atom such that the work unit will be able to correctly evaluate the force need to move the atom. This implies other atoms that participate in any valence terms, inferred 1:4 interactions, or restraints involving the atom, as well as other atoms which participate in a virtual site frame with which the atom of interest is involved. If the atom of interest is one of the frame atoms to a virtual site, the relevant atoms also include any atoms involved in valence interactions (i.e. inferred non-bonded 1:4 interactions) with the virtual site itself.

Parameters

atom_idx	Topological index of the atom of interest
caller_stack	Cumulative stack indicaing previous recursive calls. If this gets too long, it will trigger a runtime error.

findMovementPartners()

std::vector< int > stormm::synthesis::ValenceDelegator::findMovementPartners	(	int	atom_idx,
		const std::vector< int > &	caller_stack = {} ) const

Find all partners of a given atom such that the work unit will be able to correctly move the atom. This implies all other participants in any constraint group that includes the atom, or (if the atom is a virtual site) all frame atoms and any constraint groups which they participate in. The returned list provides indices of atoms as they are found in the original topology. It is pruned to remove duplicates.

Parameters

atom_idx	Topological index of the atom of interest
caller_stack	Cumulative stack indicaing previous recursive calls. If this gets too long, it will trigger a runtime error.

getAngleAccumulatorWorkUnit()

int stormm::synthesis::ValenceDelegator::getAngleAccumulatorWorkUnit

(

const int

angl_index

)

const

Get the work unit currently assigned to contribute a particular harmonic angle term's energy into the global accumulator.

Parameters

angl_index

Topological index of the angle term of interest

getAngleAffectors()

std::vector< int > stormm::synthesis::ValenceDelegator::getAngleAffectors

(

const std::vector< int > &

atom_indices

)

const

Get a list of harmonic angle terms affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.

Parameters

atom_indices

Topological indices of the atoms of interest

getAngleRestraintAccumulatorWorkUnit()

int stormm::synthesis::ValenceDelegator::getAngleRestraintAccumulatorWorkUnit

(

const int

rangl_index

)

const

Get the work unit currently assigned to contribute a particular three-point angle restraint penalty energy into the global accumulator.

Parameters

rangl_index

Index of the three-point angle restraint in the restraint apparatus

getAngleRestraintAffectors()

std::vector< int > stormm::synthesis::ValenceDelegator::getAngleRestraintAffectors

(

const std::vector< int > &

atom_indices

)

const

Get a list of three-point angle restraints affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.

Parameters

atom_indices

Topological indices of the atoms of interest

getAtomAssignmentCount()

int stormm::synthesis::ValenceDelegator::getAtomAssignmentCount

(

int

atom_index

)

const

Get the number of work units to which a particular atom is (currently) assigned.

Parameters

atom_index

The atom of interest, as indexed in the original topology

getBondAccumulatorWorkUnit()

int stormm::synthesis::ValenceDelegator::getBondAccumulatorWorkUnit

(

const int

bond_index

)

const

Get the work unit currently assigned to contribute a particular bond term's energy into the global accumulator.

Parameters

bond_index

Topological index of the bond term of interest

getBondAffectors()

std::vector< int > stormm::synthesis::ValenceDelegator::getBondAffectors

(

const std::vector< int > &

atom_indices

)

const

Get a list of bonds affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.

Parameters

atom_indices

Topological indices of the atoms of interest

getCharmmImproperAccumulatorWorkUnit()

int stormm::synthesis::ValenceDelegator::getCharmmImproperAccumulatorWorkUnit

(

const int

cimp_index

)

const

Get the work unit currently assigned to contribute a particular CHARMM improper dihedral term's energy into the global accumulator.

Parameters

cimp_index

Topological index of the CHARMM improper term of interest

getCharmmImproperAffectors()

std::vector< int > stormm::synthesis::ValenceDelegator::getCharmmImproperAffectors

(

const std::vector< int > &

atom_indices

)

const

Get a list of CHARMM improper dihedral terms affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.

Parameters

atom_indices

Topological indices of the atoms of interest

getCmapAccumulatorWorkUnit()

int stormm::synthesis::ValenceDelegator::getCmapAccumulatorWorkUnit

(

const int

cmap_index

)

const

Get the work unit currently assigned to contribute a particular CMAP term's energy into the global accumulator.

Parameters

cmap_index

Topological index of the CMAP surface term of interest

getCmapAffectors()

std::vector< int > stormm::synthesis::ValenceDelegator::getCmapAffectors

(

const std::vector< int > &

atom_indices

)

const

Get a list of CMAP terms affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.

Parameters

atom_indices

Topological indices of the atoms of interest

getConstraintGroupAffectors()

std::vector< int > stormm::synthesis::ValenceDelegator::getConstraintGroupAffectors

(

const std::vector< int > &

atom_indices

)

const

Get a list of hub-and-spoke constraint groups affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.

Parameters

atom_indices

Topological indices of the atoms of interest

getDihedralAccumulatorWorkUnit()

int stormm::synthesis::ValenceDelegator::getDihedralAccumulatorWorkUnit

(

const int

dihe_index

)

const

Get the work unit currently assigned to contribute a particular cosine-based dihedral term's energy into the global accumulator.

Parameters

dihe_index

Topological index of the cosine-based dihedral term of interest

getDihedralAffectors()

std::vector< int > stormm::synthesis::ValenceDelegator::getDihedralAffectors

(

const std::vector< int > &

atom_indices

)

const

Get a list of cosine-based dihedrals affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.

Parameters

atom_indices

Topological indices of the atoms of interest

getDihedralRestraintAccumulatorWorkUnit()

int stormm::synthesis::ValenceDelegator::getDihedralRestraintAccumulatorWorkUnit

(

const int

rdihe_index

)

const

Get the work unit currently assigned to contribute a particular four-point dihedral restraint penalty energy into the global accumulator.

Parameters

rdihe_index

Index of the four-point dihedral restraint in the restraint apparatus

getDihedralRestraintAffectors()

std::vector< int > stormm::synthesis::ValenceDelegator::getDihedralRestraintAffectors

(

const std::vector< int > &

atom_indices

)

const

Get a list of four-point dihedral angle restraints affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.

Parameters

atom_indices

Topological indices of the atoms of interest

getDistanceRestraintAccumulatorWorkUnit()

int stormm::synthesis::ValenceDelegator::getDistanceRestraintAccumulatorWorkUnit

(

const int

rbond_index

)

const

Get the work unit currently assigned to contribute a particular distance restraint penalty energy into the global accumulator.

Parameters

rbond_index

Index of the distance restraint in the restraint apparatus

getDistanceRestraintAffectors()

std::vector< int > stormm::synthesis::ValenceDelegator::getDistanceRestraintAffectors

(

const std::vector< int > &

atom_indices

)

const

Get a list of distance restraints affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.

Parameters

atom_indices

Topological indices of the atoms of interest

getInferred14AccumulatorWorkUnit()

int stormm::synthesis::ValenceDelegator::getInferred14AccumulatorWorkUnit

(

const int

infr14_index

)

const

Get the work unit currently assigned to contribute a particular inferred 1:4 attenuated pair interaction energy into the global accumulator.

Parameters

infr14_index

Topological index of the inferred 1:4 interaction of interest

getInferred14Affectors()

std::vector< int > stormm::synthesis::ValenceDelegator::getInferred14Affectors

(

const std::vector< int > &

atom_indices

)

const

Get a list of inferred 1:4 attenuated non-bonded interactions affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.

Parameters

atom_indices

Topological indices of the atoms of interest

getPositionalRestraintAccumulatorWorkUnit()

int stormm::synthesis::ValenceDelegator::getPositionalRestraintAccumulatorWorkUnit

(

const int

rposn_index

)

const

Get the work unit currently assigned to contribute a particular positional restraint penalty energy into the global accumulator.

Parameters

rposn_index

Index of the positional restraint in the restraint apparatus

getPositionalRestraintAffectors()

std::vector< int > stormm::synthesis::ValenceDelegator::getPositionalRestraintAffectors

(

const std::vector< int > &

atom_indices

)

const

Get a list of positional restraints affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.

Parameters

atom_indices

Topological indices of the atoms of interest

getSettleGroupAffectors()

std::vector< int > stormm::synthesis::ValenceDelegator::getSettleGroupAffectors

(

const std::vector< int > &

atom_indices

)

const

Get a list of SETTLE (fast, rigid water) constraint groups affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.

Parameters

atom_indices

Topological indices of the atoms of interest

getUpdateDependencies()

std::vector< int > stormm::synthesis::ValenceDelegator::getUpdateDependencies

(

const int

atom_index

)

const

Accumulate a list of all atoms which have bearing on the way that a particular atom shall move. This routine will loop over the ValenceDelgator's bounded arrays for valence terms, restraints, virtual sites, and various constraint groups to determine any other atoms that must move, and any atoms which can contribute forces.

Parameters

atom_index

Topological index of the atom in question

getUpdateWorkUnit()

int stormm::synthesis::ValenceDelegator::getUpdateWorkUnit

(

int

atom_index

)

const

Get the work unit currently assigned to update an atom's position and velocity. The value of -1 signifies that no work unit has yet been assigned to handle the atom.

Parameters

atom_index

Topological index of the atom of interest

getUreyBradleyAccumulatorWorkUnit()

int stormm::synthesis::ValenceDelegator::getUreyBradleyAccumulatorWorkUnit

(

const int

ubrd_index

)

const

Get the work unit currently assigned to contribute a particular Urey-Bradley term's energy into the global accumulator.

Parameters

ubrd_index

Topological index of the Urey-Bradley term of interest

getUreyBradleyAffectors()

std::vector< int > stormm::synthesis::ValenceDelegator::getUreyBradleyAffectors

(

const std::vector< int > &

atom_indices

)

const

Get a list of Urey-Bradley harmonic angles affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.

Parameters

atom_indices

Topological indices of the atoms of interest

getVirtualSiteAffectors()

std::vector< int > stormm::synthesis::ValenceDelegator::getVirtualSiteAffectors

(

const std::vector< int > &

atom_indices

)

const

Get a list of virtual site frames affecting a given list of atoms. The result is returned (pruned for unique items) as a series of term indices referencing the original topology.

Parameters

atom_indices

Topological indices of the atoms of interest

markAtomAddition()

void stormm::synthesis::ValenceDelegator::markAtomAddition	(	int	vwu_index,
		int	atom_index )

Mark the addition of an atom to a specific ValenceWorkUnit.

Parameters

vwu_index	Index of the ValenceWorkUnit receiving the new atom
atom_index	Index of the atom to add, referencing the original topology

setAngleAccumulatorWorkUnit()

bool stormm::synthesis::ValenceDelegator::setAngleAccumulatorWorkUnit	(	int	angl_index,
		int	vwu_index )

Mark the work unit that will accumulate the potential due to a specific harmonic angle interaction. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.

Parameters

angl_index	The topological index of the harmonic angle term of interest
vwu_index	Index of the ValenceWorkUnit in a list that this delegator is managing

setAngleRestraintAccumulatorWorkUnit()

bool stormm::synthesis::ValenceDelegator::setAngleRestraintAccumulatorWorkUnit	(	int	rangl_index,
		int	vwu_index )

Mark the work unit that will accumulate the potential due to a three-point angle restraint. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.

Parameters

rangl_index	The restraint apparatus index of the restraint of interest
vwu_index	Index of the ValenceWorkUnit in a list that this delegator is managing

setBondAccumulatorWorkUnit()

bool stormm::synthesis::ValenceDelegator::setBondAccumulatorWorkUnit	(	int	bond_index,
		int	vwu_index )

Mark the work unit that will accumulate the potential due to a specific bond interaction. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.

Parameters

bond_index	The topological index of the bond term of interest
vwu_index	Index of the ValenceWorkUnit in a list that this delegator is managing

setCharmmImproperAccumulatorWorkUnit()

bool stormm::synthesis::ValenceDelegator::setCharmmImproperAccumulatorWorkUnit	(	int	cimp_index,
		int	vwu_index )

Mark the work unit that will accumulate the potential due to a specific CHARMM improper dihedral interaction. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.

Parameters

cimp_index	The topological index of the CHARMM improper dihedral term of interest
vwu_index	Index of the ValenceWorkUnit in a list that this delegator is managing

setCmapAccumulatorWorkUnit()

bool stormm::synthesis::ValenceDelegator::setCmapAccumulatorWorkUnit	(	int	cmap_index,
		int	vwu_index )

Mark the work unit that will accumulate the potential due to a specific CMAP splined surface interaction. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.

Parameters

cmap_index	The topological index of the CMAP term of interest
vwu_index	Index of the ValenceWorkUnit in a list that this delegator is managing

setDihedralAccumulatorWorkUnit()

bool stormm::synthesis::ValenceDelegator::setDihedralAccumulatorWorkUnit	(	int	dihe_index,
		int	vwu_index )

Mark the work unit that will accumulate the potential due to a specific cosine-based dihedral interaction. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.

Parameters

dihe_index	The topological index of the dihedral term of interest
vwu_index	Index of the ValenceWorkUnit in a list that this delegator is managing

setDihedralRestraintAccumulatorWorkUnit()

bool stormm::synthesis::ValenceDelegator::setDihedralRestraintAccumulatorWorkUnit	(	int	rdihe_index,
		int	vwu_index )

Mark the work unit that will accumulate the potential due to a four-point dihedral restraint. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.

Parameters

rdihe_index	The restraint apparatus index of the restraint of interest
vwu_index	Index of the ValenceWorkUnit in a list that this delegator is managing

setDistanceRestraintAccumulatorWorkUnit()

bool stormm::synthesis::ValenceDelegator::setDistanceRestraintAccumulatorWorkUnit	(	int	rbond_index,
		int	vwu_index )

Mark the work unit that will accumulate the potential due to a distance restraint. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.

Parameters

rbond_index	The restraint apparatus index of the restraint of interest
vwu_index	Index of the ValenceWorkUnit in a list that this delegator is managing

setInferred14AccumulatorWorkUnit()

bool stormm::synthesis::ValenceDelegator::setInferred14AccumulatorWorkUnit	(	int	infr14_index,
		int	vwu_index )

Mark the work unit that will accumulate the potential due to a specific inferred 1:4 non-bonded, attenuated interaction. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.

Parameters

infr14_index	The topological index of the CMAP term of interest
vwu_index	Index of the ValenceWorkUnit in a list that this delegator is managing

setPositionalRestraintAccumulatorWorkUnit()

bool stormm::synthesis::ValenceDelegator::setPositionalRestraintAccumulatorWorkUnit	(	int	rposn_index,
		int	vwu_index )

Mark the work unit that will accumulate the potential due to a positional restraint. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.

Parameters

rposn_index	The restraint apparatus index of the restraint of interest
vwu_index	Index of the ValenceWorkUnit in a list that this delegator is managing

setUpdateWorkUnit()

bool stormm::synthesis::ValenceDelegator::setUpdateWorkUnit	(	int	atom_index,
		int	vwu_index )

Mark the updates (position, velocity) of a particular atom in the topology as the responsibility of a particular work unit in the list. Returns TRUE if the assignment is successful, or FALSE if the assignment has already been made to some work unit.

Parameters

atom_index	The topological index of the atom of interest
vwu_index	Index of the ValenceWorkUnit in a list that this delegator is managing

setUreyBradleyAccumulatorWorkUnit()

bool stormm::synthesis::ValenceDelegator::setUreyBradleyAccumulatorWorkUnit	(	int	ubrd_index,
		int	vwu_index )

Mark the work unit that will accumulate the potential due to a specific Urey-Bradley interaction. Returns TRUE if the assignment is successful, FALSE if the assignment has already been made to some other work unit.

Parameters

ubrd_index	The topological index of the Urey-Bradley term of interest
vwu_index	Index of the ValenceWorkUnit in a list that this delegator is managing

---

The documentation for this class was generated from the following files:

• src/Synthesis/valence_workunit.h
• src/Synthesis/valence_workunit.cpp