MTKpp::bondParam Struct Reference

#include <mtkpp/src/Molecule/parameters.h>

List of all members.

Public Attributes
std::string	atomType1
	Atom Type of atom 1.
std::string	atomType2
	Atom Type of atom 2.
double	keq
	Bond Force Constant.
double	req
	Equilibrium Bond Length.
std::string	groupName
	group name
bool	optimize
	Optimize.

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Member Data Documentation

std::string MTKpp::bondParam::atomType1

Atom Type of atom 1.

Referenced by MTKpp::parameters::addAtomType(), MTKpp::parameters::addBondParam(), MTKpp::parameters::getBondParam(), MTKpp::parameters::hasBondParam(), main(), and MTKpp::frcmodParser::Read().

std::string MTKpp::bondParam::atomType2

Atom Type of atom 2.

Referenced by MTKpp::parameters::addAtomType(), MTKpp::parameters::addBondParam(), MTKpp::parameters::getBondParam(), MTKpp::parameters::hasBondParam(), main(), and MTKpp::frcmodParser::Read().

double MTKpp::bondParam::keq

Bond Force Constant.

Referenced by MTKpp::parameters::addAtomType(), MTKpp::parameters::addBondParam(), MTKpp::collection::getBondParams(), MTKpp::molecule::getBondParams(), main(), and MTKpp::frcmodParser::Read().

double MTKpp::bondParam::req

Equilibrium Bond Length.

Referenced by MTKpp::parameters::addAtomType(), MTKpp::parameters::addBondParam(), MTKpp::collection::getBondParams(), MTKpp::molecule::getBondParams(), main(), and MTKpp::frcmodParser::Read().

std::string MTKpp::bondParam::groupName

group name

Referenced by MTKpp::parameters::addAtomType(), MTKpp::parameters::addBondParam(), MTKpp::parameters::hasBondParam(), main(), and MTKpp::frcmodParser::Read().

bool MTKpp::bondParam::optimize

Optimize.

Referenced by MTKpp::parameters::addAtomType(), MTKpp::parameters::addBondParam(), and main().

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

• parameters.h