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Commit 61595804 authored by peastman's avatar peastman
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Merge pull request #541 from peastman/master 

Fixed error in DrudeForce::updateParametersInContext()
parents 8ed75197 0fc61dbf
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Showing with 8 additions and 8 deletions
plugins/drude/platforms/cuda/src/CudaDrudeKernels.cpp
View file @ 61595804
...@@ -197,9 +197,9 @@ void CudaCalcDrudeForceKernel::copyParametersToContext(ContextImpl& context, con ...@@ -197,9 +197,9 @@ void CudaCalcDrudeForceKernel::copyParametersToContext(ContextImpl& context, con
double a1 = (p2 == -1 ? 1 : aniso12); double a1 = (p2 == -1 ? 1 : aniso12);
double a2 = (p3 == -1 || p4 == -1 ? 1 : aniso34); double a2 = (p3 == -1 || p4 == -1 ? 1 : aniso34);
double a3 = 3-a1-a2; double a3 = 3-a1-a2;
double k3 = charge*charge/(polarizability*a3); double k3 = ONE_4PI_EPS0*charge*charge/(polarizability*a3);
double k1 = charge*charge/(polarizability*a1) - k3; double k1 = ONE_4PI_EPS0*charge*charge/(polarizability*a1) - k3;
double k2 = charge*charge/(polarizability*a2) - k3; double k2 = ONE_4PI_EPS0*charge*charge/(polarizability*a2) - k3;
if (p2 == -1) if (p2 == -1)
k1 = 0; k1 = 0;
if (p3 == -1 || p4 == -1) if (p3 == -1 || p4 == -1)
......
plugins/drude/platforms/cuda/tests/TestCudaDrudeForce.cpp
View file @ 61595804
...@@ -61,7 +61,7 @@ void validateForce(System& system, vector<Vec3>& positions, double expectedEnerg ...@@ -61,7 +61,7 @@ void validateForce(System& system, vector<Vec3>& positions, double expectedEnerg
// Try moving each particle along each axis, and see if the energy changes by the correct amount. // Try moving each particle along each axis, and see if the energy changes by the correct amount.
double offset = 1e-3; double offset = 1e-2;
for (int i = 0; i < system.getNumParticles(); i++) for (int i = 0; i < system.getNumParticles(); i++)
for (int j = 0; j < 3; j++) { for (int j = 0; j < 3; j++) {
vector<Vec3> offsetPos = positions; vector<Vec3> offsetPos = positions;
......
plugins/drude/platforms/opencl/src/OpenCLDrudeKernels.cpp
View file @ 61595804
...@@ -202,9 +202,9 @@ void OpenCLCalcDrudeForceKernel::copyParametersToContext(ContextImpl& context, c ...@@ -202,9 +202,9 @@ void OpenCLCalcDrudeForceKernel::copyParametersToContext(ContextImpl& context, c
double a1 = (p2 == -1 ? 1 : aniso12); double a1 = (p2 == -1 ? 1 : aniso12);
double a2 = (p3 == -1 || p4 == -1 ? 1 : aniso34); double a2 = (p3 == -1 || p4 == -1 ? 1 : aniso34);
double a3 = 3-a1-a2; double a3 = 3-a1-a2;
double k3 = charge*charge/(polarizability*a3); double k3 = ONE_4PI_EPS0*charge*charge/(polarizability*a3);
double k1 = charge*charge/(polarizability*a1) - k3; double k1 = ONE_4PI_EPS0*charge*charge/(polarizability*a1) - k3;
double k2 = charge*charge/(polarizability*a2) - k3; double k2 = ONE_4PI_EPS0*charge*charge/(polarizability*a2) - k3;
if (p2 == -1) if (p2 == -1)
k1 = 0; k1 = 0;
if (p3 == -1 || p4 == -1) if (p3 == -1 || p4 == -1)
......
plugins/drude/platforms/opencl/tests/TestOpenCLDrudeForce.cpp
View file @ 61595804
...@@ -61,7 +61,7 @@ void validateForce(System& system, vector<Vec3>& positions, double expectedEnerg ...@@ -61,7 +61,7 @@ void validateForce(System& system, vector<Vec3>& positions, double expectedEnerg
// Try moving each particle along each axis, and see if the energy changes by the correct amount. // Try moving each particle along each axis, and see if the energy changes by the correct amount.
double offset = 1e-3; double offset = 1e-2;
for (int i = 0; i < system.getNumParticles(); i++) for (int i = 0; i < system.getNumParticles(); i++)
for (int j = 0; j < 3; j++) { for (int j = 0; j < 3; j++) {
vector<Vec3> offsetPos = positions; vector<Vec3> offsetPos = positions;
......
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