ForceFields::MMFF::MMFFAngleCollection Class Reference

#include <Params.h>

Public Member Functions
const MMFFAngle *	operator() (const MMFFDefCollection *mmffDef, const unsigned int angleType, const unsigned int iAtomType, const unsigned int jAtomType, const unsigned int kAtomType) const
	Looks up the parameters for a particular key and returns them.
	MMFFAngleCollection (std::string mmffAngle="")

Public Attributes
std::vector< MMFFAngle >	d_params
	the parameter vector
std::vector< std::uint8_t >	d_iAtomType
	atom type vector for atom i
std::vector< std::uint8_t >	d_jAtomType
	atom type vector for atom j
std::vector< std::uint8_t >	d_kAtomType
	atom type vector for atom k
std::vector< std::uint8_t >	d_angleType
	angle type vector for angle i-j-k

Detailed Description

Definition at line 507 of file MMFF/Params.h.

Constructor & Destructor Documentation

MMFFAngleCollection()

ForceFields::MMFF::MMFFAngleCollection::MMFFAngleCollection

(

std::string

mmffAngle = ""

)

References d_params.

Member Function Documentation

operator()()

const MMFFAngle * ForceFields::MMFF::MMFFAngleCollection::operator() ( const MMFFDefCollection * mmffDef, const unsigned int angleType, const unsigned int iAtomType, const unsigned int jAtomType, const unsigned int kAtomType ) const

inline

Looks up the parameters for a particular key and returns them.

Returns

a pointer to the MMFFAngle object, NULL on failure.

Definition at line 513 of file MMFF/Params.h.

References d_angleType, d_iAtomType, d_jAtomType, d_kAtomType, and d_params.

Member Data Documentation

d_angleType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFAngleCollection::d_angleType

angle type vector for angle i-j-k

Definition at line 597 of file MMFF/Params.h.

Referenced by operator()().

d_iAtomType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFAngleCollection::d_iAtomType

atom type vector for atom i

Definition at line 594 of file MMFF/Params.h.

Referenced by operator()().

d_jAtomType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFAngleCollection::d_jAtomType

atom type vector for atom j

Definition at line 595 of file MMFF/Params.h.

Referenced by operator()().

d_kAtomType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFAngleCollection::d_kAtomType

atom type vector for atom k

Definition at line 596 of file MMFF/Params.h.

Referenced by operator()().

d_params

std::vector<MMFFAngle> ForceFields::MMFF::MMFFAngleCollection::d_params

the parameter vector

Definition at line 593 of file MMFF/Params.h.

Referenced by MMFFAngleCollection(), and operator()().

---

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

• MMFF/Params.h