ForceFields::MMFF::MMFFPropCollection Class Reference

#include <Params.h>

Public Member Functions
const MMFFProp *	operator() (const unsigned int atomType) const
	Looks up the parameters for a particular key and returns them.
	MMFFPropCollection (std::string mmffProp="")

Public Attributes
std::vector< MMFFProp >	d_params
std::vector< std::uint8_t >	d_iAtomType
	the parameter vector

Detailed Description

Definition at line 191 of file MMFF/Params.h.

Constructor & Destructor Documentation

MMFFPropCollection()

ForceFields::MMFF::MMFFPropCollection::MMFFPropCollection

(

std::string

mmffProp = ""

)

References d_params.

Member Function Documentation

operator()()

const MMFFProp * ForceFields::MMFF::MMFFPropCollection::operator() ( const unsigned int atomType ) const

inline

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

Returns

a pointer to the MMFFProp object, NULL on failure.

Definition at line 197 of file MMFF/Params.h.

References d_iAtomType, and d_params.

Member Data Documentation

d_iAtomType

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

the parameter vector

Definition at line 215 of file MMFF/Params.h.

Referenced by operator()().

d_params

std::vector<MMFFProp> ForceFields::MMFF::MMFFPropCollection::d_params

Definition at line 214 of file MMFF/Params.h.

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

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

• MMFF/Params.h