ForceFields::MMFF::MMFFDefCollection Class Reference

#include <Params.h>

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

Public Attributes
std::vector< MMFFDef >	d_params
	the parameter vector

Detailed Description

Definition at line 166 of file MMFF/Params.h.

Constructor & Destructor Documentation

MMFFDefCollection()

ForceFields::MMFF::MMFFDefCollection::MMFFDefCollection

(

std::string

mmffDef = ""

)

Member Function Documentation

operator()()

const MMFFDef * ForceFields::MMFF::MMFFDefCollection::operator() ( const unsigned int  atomType ) const

inline

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

Returns

a pointer to the MMFFDef object, NULL on failure.

Definition at line 172 of file MMFF/Params.h.

Member Data Documentation

d_params

std::vector<MMFFDef> ForceFields::MMFF::MMFFDefCollection::d_params

the parameter vector

Definition at line 188 of file MMFF/Params.h.

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

• MMFF/Params.h