OptimizedNBEnergy.h File Reference

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Classes
struct	Vector3
struct	Vector2

Macros
#define	API

Functions
API void	setupEnergyComputation (int *atomPartition, int *sizePartition, int *uniqueTypeIndices, Vector2 *paramArray, float *atomFFCharge, int nbChains, float threshold, float elecScaling, int numUTypes)
API void	ComputeNBEnergies (Vector3 *coords, float *elecEnergy, float *vdwEnergy)

Macro Definition Documentation

API

#define API

Function Documentation

ComputeNBEnergies()

API void ComputeNBEnergies	(	Vector3 *	coords,
		float *	elecEnergy,
		float *	vdwEnergy
	)

setupEnergyComputation()

API void setupEnergyComputation	(	int *	atomPartition,
		int *	sizePartition,
		int *	uniqueTypeIndices,
		Vector2 *	paramArray,
		float *	atomFFCharge,
		int	nbChains,
		float	threshold,
		float	elecScaling,
		int	numUTypes
	)