Commit 1b56ffd8 authored by Peter Eastman's avatar Peter Eastman
Browse files

Fixed bug that caused some interactions to be incorrectly excluded from Born sum

parent 1e37d91b
...@@ -70,7 +70,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo ...@@ -70,7 +70,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo
float r = RECIP(invR); float r = RECIP(invR);
float2 params2 = (float2) (localData[baseLocalAtom+j].radius, localData[baseLocalAtom+j].scaledRadius); float2 params2 = (float2) (localData[baseLocalAtom+j].radius, localData[baseLocalAtom+j].scaledRadius);
float rScaledRadiusJ = r+params2.y; float rScaledRadiusJ = r+params2.y;
if ((j != tgx) && (params1.x < rScaledRadiusJ)) { if ((j+baseLocalAtom != tgx) && (params1.x < rScaledRadiusJ)) {
float l_ij = RECIP(max(params1.x, fabs(r-params2.y))); float l_ij = RECIP(max(params1.x, fabs(r-params2.y)));
float u_ij = RECIP(rScaledRadiusJ); float u_ij = RECIP(rScaledRadiusJ);
float l_ij2 = l_ij*l_ij; float l_ij2 = l_ij*l_ij;
......
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