ForceFields::MMFF::MMFFHerschbachLaurieCollection Class Reference

#include <Params.h>

Public Member Functions
const MMFFHerschbachLaurie *	operator() (const int iRow, const int jRow) const
	Looks up the parameters for a particular key and returns them.
	MMFFHerschbachLaurieCollection (std::string mmffHerschbachLaurie="")

Public Attributes
std::vector< MMFFHerschbachLaurie >	d_params
	the parameter vector
std::vector< std::uint8_t >	d_iRow
	periodic row number vector for atom i
std::vector< std::uint8_t >	d_jRow
	periodic row number vector for atom j

Detailed Description

Definition at line 463 of file MMFF/Params.h.

Constructor & Destructor Documentation

MMFFHerschbachLaurieCollection()

ForceFields::MMFF::MMFFHerschbachLaurieCollection::MMFFHerschbachLaurieCollection

(

std::string

mmffHerschbachLaurie = ""

)

Member Function Documentation

operator()()

const MMFFHerschbachLaurie * ForceFields::MMFF::MMFFHerschbachLaurieCollection::operator() ( const int iRow, const int jRow ) const

inline

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

Returns

a pointer to the MMFFHerschbachLaurie object, NULL on failure.

Definition at line 469 of file MMFF/Params.h.

Member Data Documentation

d_iRow

std::vector<std::uint8_t> ForceFields::MMFF::MMFFHerschbachLaurieCollection::d_iRow

periodic row number vector for atom i

Definition at line 515 of file MMFF/Params.h.

d_jRow

std::vector<std::uint8_t> ForceFields::MMFF::MMFFHerschbachLaurieCollection::d_jRow

periodic row number vector for atom j

Definition at line 516 of file MMFF/Params.h.

d_params

std::vector<MMFFHerschbachLaurie> ForceFields::MMFF::MMFFHerschbachLaurieCollection::d_params

the parameter vector

Definition at line 514 of file MMFF/Params.h.

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

• MMFF/Params.h