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ForceFields::MMFF::MMFFPBCICollection Class Reference

#include <Params.h>

Public Member Functions

const MMFFPBCIoperator() (const unsigned int atomType) const
 Looks up the parameters for a particular key and returns them. More...
 
 MMFFPBCICollection (std::string mmffPBCI="")
 

Public Attributes

std::vector< MMFFPBCId_params
 the parameter vector More...
 

Detailed Description

Definition at line 236 of file MMFF/Params.h.

Constructor & Destructor Documentation

◆ MMFFPBCICollection()

ForceFields::MMFF::MMFFPBCICollection::MMFFPBCICollection ( std::string  mmffPBCI = "")

Member Function Documentation

◆ operator()()

const MMFFPBCI* ForceFields::MMFF::MMFFPBCICollection::operator() ( const unsigned int  atomType) const
inline

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

Returns
a pointer to the MMFFPBCI object, NULL on failure.

Definition at line 242 of file MMFF/Params.h.

Member Data Documentation

◆ d_params

std::vector<MMFFPBCI> ForceFields::MMFF::MMFFPBCICollection::d_params

the parameter vector

Definition at line 260 of file MMFF/Params.h.


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