MMFF94GradientCalculator.hpp File Reference

Definition of class CDPL::ForceField::MMFF94GradientCalculator. More...

#include <cstddef>
#include "CDPL/ForceField/MMFF94InteractionData.hpp"
#include "CDPL/ForceField/MMFF94EnergyFunctions.hpp"
#include "CDPL/ForceField/MMFF94GradientFunctions.hpp"
#include "CDPL/ForceField/InteractionType.hpp"
#include "CDPL/ForceField/GradientVectorTraits.hpp"
#include "CDPL/Util/BitSet.hpp"

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Classes
class	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
	Calculates the total MMFF94 force field energy and its gradient for a set of atom 3D coordinates. More...

Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::ForceField
	Contains classes and functions related to molecular force fields.

Detailed Description

Definition of class CDPL::ForceField::MMFF94GradientCalculator.