kangles.br

/****************************************************************
* This file is part of the gpu acceleration library for gromacs.
* Author: V. Vishal
* Copyright (C) Pande Group, Stanford, 2006
*****************************************************************/

//Harmonic angles kernel
//Input is a stream of triplets i, j, k
//parms is float2( theta0, kA )
//Output is three streams of forces fi, fj, fk
//Again, this is kept simple for now, can be optimized 
//later as necessary
kernel void kangles_harmonic( 
		float xstrwidth,
		float3 atoms<>, 
		float2 parms<>, 
		float4 posq[][],
		out float3 fi<>, 
		out float3 fj<>,
		out float3 fk<>
		) {
	float theta;
	float dx, dx2, fs;

	float st,  dvdt, cik, sth, nrkj2, nrij2, cii, ckk, costheta, sintheta;
	float rij2, rkj2;
	float2 idx;
	float2 ai, aj, ak;

	float3 xi, xj, xk, rij, rkj;
	
	ai.y = floor( atoms.x / xstrwidth );
	ai.x = atoms.x - ai.y * xstrwidth;

	aj.y = floor( atoms.y / xstrwidth );
	aj.x = atoms.y - aj.y * xstrwidth;
	
	ak.y = floor( atoms.z / xstrwidth );
	ak.x = atoms.z - ak.y * xstrwidth;
	
	rij = posq[ ai ].xyz - posq[ aj ].xyz; //3
	rkj = posq[ ak ].xyz - posq[ aj ].xyz; //3

	rij2 = dot( rij, rij ); //5
	rkj2 = dot( rkj, rkj ); //5
	costheta = dot( rij, rkj ) / sqrt( rij2 * rkj2 ); //8

	costheta = clamp( costheta, -1.0, 1.0 );
	theta = acos( costheta ); //1 flop, ouch
	sintheta = sqrt( 1 - costheta * costheta ); //3

	dx = theta - parms.x; //1
	dx2 = dx * dx; //1
	
	/*scalar force = dv/dtheta*/
	fs = -parms.y * dx; //1

	st = fs / sintheta; //1
	st = clamp( st, -1000000.0, 1000000.0 ); //Does this work on the gpu for st=inf?

	sth = st * costheta;	//1
	
	nrkj2 = dot( rkj, rkj ); //5
	nrij2 = dot( rij, rij ); //5

	cik = st * rsqrt( nrkj2 * nrij2 ); //3
	cii = sth / nrij2; //1
	ckk = sth / nrkj2; //1

	fi = -( cik * rkj - cii * rij ); //7
	fk = -( cik * rij - ckk * rkj ); //7
	fj = -fi - fk; //3

	//Total flops: 64
}