OptimizedNBEnergy.cpp File Reference

#include <stdlib.h>
#include <fstream>
#include <iostream>
#include <vector>
#include <string>
#include <math.h>
#include "OptimizedNBEnergy.h"

Functions
API void	setupEnergyComputation (int *atomPartition, int *sizePartition, int *uniqueTypeIndices, Vector2 *paramArray, float *atomFFCharge, int nbChains, float threshold, float elecScaling, int numUTypes)
float	Magnitude (Vector3 v1, Vector3 v2)
API void	ComputeNBEnergies (Vector3 *coords, float *elecEnergy, float *vdwEnergy)

Variables
int *	atomPart
int *	sizePart
int *	uniqueTypeId
Vector2 *	params
float *	chargeFF
int	nbCh
int	numTypes
float	sqthresh
float	elecScale
float *	result

Function Documentation

ComputeNBEnergies()

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

Magnitude()

float Magnitude	(	Vector3	v1,
		Vector3	v2
	)

setupEnergyComputation()

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

Variable Documentation

atomPart

int* atomPart

chargeFF

float* chargeFF

elecScale

float elecScale

nbCh

int nbCh

numTypes

int numTypes

params

Vector2* params

result

float* result

sizePart

int* sizePart

sqthresh

float sqthresh

uniqueTypeId

int* uniqueTypeId