Commit cd3e6231 authored by Michael Schnieders's avatar Michael Schnieders
Browse files

fixed a typo in amoebaVdwForce2.cu ifdef statements

parent 9cd6c947
{
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
unsigned int includeInteraction = (!isExcluded && r2 < CUTOFF_SQUARED); unsigned int includeInteraction = (!isExcluded && r2 < CUTOFF_SQUARED);
#else #else
...@@ -26,46 +26,38 @@ ...@@ -26,46 +26,38 @@
real epsilon_s = SQRT(sigmaEpsilon1.y) + SQRT(sigmaEpsilon2.y); real epsilon_s = SQRT(sigmaEpsilon1.y) + SQRT(sigmaEpsilon2.y);
real epsilon = (epsilon_s == 0.0f ? (real) 0 : 4*sigmaEpsilon1.y*sigmaEpsilon2.y/(epsilon_s*epsilon_s)); real epsilon = (epsilon_s == 0.0f ? (real) 0 : 4*sigmaEpsilon1.y*sigmaEpsilon2.y/(epsilon_s*epsilon_s));
#endif #endif
real softcore = 0.0f; real softcore = 0.0f;
#if VDW_ALCHEMICAL_METHOD == 1 #if VDW_ALCHEMICAL_METHOD == 1
// Decouple
if (isAlchemical1 != isAlchemical2) { if (isAlchemical1 != isAlchemical2) {
epsilon = epsilon * pow(VDW_LAMBDA, VDW_SOFTCORE_POWER); epsilon = epsilon * pow(VDW_LAMBDA, VDW_SOFTCORE_POWER);
softcore = VDW_SOFTCORE_ALPHA * (1.0 - vdwLambda) * (1.0 - vdwLambda); softcore = VDW_SOFTCORE_ALPHA * (1.0 - vdwLambda) * (1.0 - vdwLambda);
} }
#else if VDW_ALCHEMICAL_METHOD == 2 #elif VDW_ALCHEMICAL_METHOD == 2
// Annihilate
if (isAlchemical1 || isAlchemical2) { if (isAlchemical1 || isAlchemical2) {
epsilon = epsilon * pow(VDW_LAMBDA, VDW_SOFTCORE_POWER); epsilon = epsilon * pow(VDW_LAMBDA, VDW_SOFTCORE_POWER);
softcore = VDW_SOFTCORE_ALPHA * (1.0 - vdwLambda) * (1.0 - vdwLambda); softcore = VDW_SOFTCORE_ALPHA * (1.0 - vdwLambda) * (1.0 - vdwLambda);
} }
@endif #endif
real dhal = 0.07f;
// The Buffered-14-7 buffering constants. real ghal = 0.12f;
real dhal = 0.07; real dhal1 = 1.07f;
real ghal = 0.12; real ghal1 = 1.12f;
// The buffering constant plus one.
real dhal1 = 1.07;
real ghal1 = 1.12;
real rho = r / sigma; real rho = r / sigma;
real rho2 = rho * rho; real rho2 = rho * rho;
real rho6 = rho2 * rho2 * rho2; real rho6 = rho2 * rho2 * rho2;
real rhoplus = rho + dhal; real rhoplus = rho + dhal;
real rhodec2 = rhoplus * rhoplus; real rhodec2 = rhoplus * rhoplus;
real rhodec = rhodec2 * rhodec2 * rhodec2; real rhodec = rhodec2 * rhodec2 * rhodec2;
real s1 = 1.0 / (softcore + rhodec * rhoplus); real s1 = 1.0f / (softcore + rhodec * rhoplus);
real s2 = 1.0 / (softcore + rho6 * rho + 0.12); real s2 = 1.0f / (softcore + rho6 * rho + ghal);
real point72 = dhal1 * dhal1; real point72 = dhal1 * dhal1;
real t1 = dhal1 * point72 * point72 * point72 * s1; real t1 = dhal1 * point72 * point72 * point72 * s1;
real t2 = ghal1 * s2; real t2 = ghal1 * s2;
real t2min = t2 - 2; real t2min = t2 - 2.0f;
real dt1 = -7.0 * rhodec * t1 * s1; real dt1 = -7.0f * rhodec * t1 * s1;
real dt2 = -7.0 * rho6 * t2 * s2; real dt2 = -7.0f * rho6 * t2 * s2;
real termEnergy = epsilon * t1 * t2min; real termEnergy = epsilon * t1 * t2min;
real deltaE = epsilon * (dt1 * t2min + t1 * dt2) / sigma; real deltaE = epsilon * (dt1 * t2min + t1 * dt2) / sigma;
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
if (r > TAPER_CUTOFF) { if (r > TAPER_CUTOFF) {
real x = r-TAPER_CUTOFF; real x = r-TAPER_CUTOFF;
......
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