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Commit 6077ee4d authored by Lee-Ping's avatar Lee-Ping
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Merge branch 'master' of https://github.com/SimTk/openmm into vec3api

parents 3d855210 d952c8ad
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platforms/cuda/CMakeLists.txt
View file @ 6077ee4d
...@@ -16,7 +16,6 @@ ...@@ -16,7 +16,6 @@
IF (APPLE) IF (APPLE)
SET (CMAKE_OSX_DEPLOYMENT_TARGET "10.6") SET (CMAKE_OSX_DEPLOYMENT_TARGET "10.6")
SET (CMAKE_OSX_SYSROOT "/Developer/SDKs/MacOSX10.6.sdk")
ENDIF (APPLE) ENDIF (APPLE)
set(OPENMM_BUILD_CUDA_TESTS TRUE CACHE BOOL "Whether to build CUDA test cases") set(OPENMM_BUILD_CUDA_TESTS TRUE CACHE BOOL "Whether to build CUDA test cases")
......
platforms/cuda/src/kernels/integrationUtilities.cu
View file @ 6077ee4d
...@@ -364,9 +364,9 @@ extern "C" __global__ void applySettleToPositions(int numClusters, mixed tol, co ...@@ -364,9 +364,9 @@ extern "C" __global__ void applySettleToPositions(int numClusters, mixed tol, co
mixed yaksYd = zaksZd*xaksXd - xaksZd*zaksXd; mixed yaksYd = zaksZd*xaksXd - xaksZd*zaksXd;
mixed zaksYd = xaksZd*yaksXd - yaksZd*xaksXd; mixed zaksYd = xaksZd*yaksXd - yaksZd*xaksXd;
mixed axlng = SQRT(xaksXd*xaksXd + yaksXd*yaksXd + zaksXd*zaksXd); mixed axlng = sqrt(xaksXd*xaksXd + yaksXd*yaksXd + zaksXd*zaksXd);
mixed aylng = SQRT(xaksYd*xaksYd + yaksYd*yaksYd + zaksYd*zaksYd); mixed aylng = sqrt(xaksYd*xaksYd + yaksYd*yaksYd + zaksYd*zaksYd);
mixed azlng = SQRT(xaksZd*xaksZd + yaksZd*yaksZd + zaksZd*zaksZd); mixed azlng = sqrt(xaksZd*xaksZd + yaksZd*yaksZd + zaksZd*zaksZd);
mixed trns11 = xaksXd / axlng; mixed trns11 = xaksXd / axlng;
mixed trns21 = yaksXd / axlng; mixed trns21 = yaksXd / axlng;
mixed trns31 = zaksXd / axlng; mixed trns31 = zaksXd / axlng;
...@@ -392,13 +392,13 @@ extern "C" __global__ void applySettleToPositions(int numClusters, mixed tol, co ...@@ -392,13 +392,13 @@ extern "C" __global__ void applySettleToPositions(int numClusters, mixed tol, co
// --- Step2 A2' --- // --- Step2 A2' ---
float rc = 0.5f*params.y; float rc = 0.5f*params.y;
mixed rb = SQRT(params.x*params.x-rc*rc); mixed rb = sqrt(params.x*params.x-rc*rc);
mixed ra = rb*(m1+m2)*invTotalMass; mixed ra = rb*(m1+m2)*invTotalMass;
rb -= ra; rb -= ra;
mixed sinphi = za1d/ra; mixed sinphi = za1d/ra;
mixed cosphi = SQRT(1-sinphi*sinphi); mixed cosphi = sqrt(1-sinphi*sinphi);
mixed sinpsi = (zb1d-zc1d) / (2*rc*cosphi); mixed sinpsi = (zb1d-zc1d) / (2*rc*cosphi);
mixed cospsi = SQRT(1-sinpsi*sinpsi); mixed cospsi = sqrt(1-sinpsi*sinpsi);
mixed ya2d = ra*cosphi; mixed ya2d = ra*cosphi;
mixed xb2d = - rc*cospsi; mixed xb2d = - rc*cospsi;
...@@ -406,7 +406,7 @@ extern "C" __global__ void applySettleToPositions(int numClusters, mixed tol, co ...@@ -406,7 +406,7 @@ extern "C" __global__ void applySettleToPositions(int numClusters, mixed tol, co
mixed yc2d = - rb*cosphi + rc*sinpsi*sinphi; mixed yc2d = - rb*cosphi + rc*sinpsi*sinphi;
mixed xb2d2 = xb2d*xb2d; mixed xb2d2 = xb2d*xb2d;
mixed hh2 = 4.0f*xb2d2 + (yb2d-yc2d)*(yb2d-yc2d) + (zb1d-zc1d)*(zb1d-zc1d); mixed hh2 = 4.0f*xb2d2 + (yb2d-yc2d)*(yb2d-yc2d) + (zb1d-zc1d)*(zb1d-zc1d);
mixed deltx = 2.0f*xb2d + SQRT(4.0f*xb2d2 - hh2 + params.y*params.y); mixed deltx = 2.0f*xb2d + sqrt(4.0f*xb2d2 - hh2 + params.y*params.y);
xb2d -= deltx*0.5f; xb2d -= deltx*0.5f;
// --- Step3 al,be,ga --- // --- Step3 al,be,ga ---
...@@ -416,11 +416,11 @@ extern "C" __global__ void applySettleToPositions(int numClusters, mixed tol, co ...@@ -416,11 +416,11 @@ extern "C" __global__ void applySettleToPositions(int numClusters, mixed tol, co
mixed gamma = xb0d*yb1d - xb1d*yb0d + xc0d*yc1d - xc1d*yc0d; mixed gamma = xb0d*yb1d - xb1d*yb0d + xc0d*yc1d - xc1d*yc0d;
mixed al2be2 = alpha*alpha + beta*beta; mixed al2be2 = alpha*alpha + beta*beta;
mixed sintheta = (alpha*gamma - beta*SQRT(al2be2 - gamma*gamma)) / al2be2; mixed sintheta = (alpha*gamma - beta*sqrt(al2be2 - gamma*gamma)) / al2be2;
// --- Step4 A3' --- // --- Step4 A3' ---
mixed costheta = SQRT(1-sintheta*sintheta); mixed costheta = sqrt(1-sintheta*sintheta);
mixed xa3d = - ya2d*sintheta; mixed xa3d = - ya2d*sintheta;
mixed ya3d = ya2d*costheta; mixed ya3d = ya2d*costheta;
mixed za3d = za1d; mixed za3d = za1d;
......
platforms/opencl/CMakeLists.txt
View file @ 6077ee4d
...@@ -16,7 +16,6 @@ ...@@ -16,7 +16,6 @@
IF (APPLE) IF (APPLE)
SET (CMAKE_OSX_DEPLOYMENT_TARGET "10.6") SET (CMAKE_OSX_DEPLOYMENT_TARGET "10.6")
SET (CMAKE_OSX_SYSROOT "/Developer/SDKs/MacOSX10.6.sdk")
ENDIF (APPLE) ENDIF (APPLE)
set(OPENMM_BUILD_OPENCL_TESTS TRUE CACHE BOOL "Whether to build OpenCL test cases") set(OPENMM_BUILD_OPENCL_TESTS TRUE CACHE BOOL "Whether to build OpenCL test cases")
......
plugins/drude/platforms/cuda/CMakeLists.txt
View file @ 6077ee4d
...@@ -14,7 +14,6 @@ ...@@ -14,7 +14,6 @@
IF (APPLE) IF (APPLE)
SET (CMAKE_OSX_DEPLOYMENT_TARGET "10.6") SET (CMAKE_OSX_DEPLOYMENT_TARGET "10.6")
SET (CMAKE_OSX_SYSROOT "/Developer/SDKs/MacOSX10.6.sdk")
ENDIF (APPLE) ENDIF (APPLE)
# The source is organized into subdirectories, but we handle them all from # The source is organized into subdirectories, but we handle them all from
......
plugins/drude/platforms/opencl/CMakeLists.txt
View file @ 6077ee4d
...@@ -14,7 +14,6 @@ ...@@ -14,7 +14,6 @@
IF (APPLE) IF (APPLE)
SET (CMAKE_OSX_DEPLOYMENT_TARGET "10.6") SET (CMAKE_OSX_DEPLOYMENT_TARGET "10.6")
SET (CMAKE_OSX_SYSROOT "/Developer/SDKs/MacOSX10.6.sdk")
ENDIF (APPLE) ENDIF (APPLE)
# The source is organized into subdirectories, but we handle them all from # The source is organized into subdirectories, but we handle them all from
......
plugins/rpmd/platforms/cuda/CMakeLists.txt
View file @ 6077ee4d
...@@ -14,7 +14,6 @@ ...@@ -14,7 +14,6 @@
IF (APPLE) IF (APPLE)
SET (CMAKE_OSX_DEPLOYMENT_TARGET "10.6") SET (CMAKE_OSX_DEPLOYMENT_TARGET "10.6")
SET (CMAKE_OSX_SYSROOT "/Developer/SDKs/MacOSX10.6.sdk")
ENDIF (APPLE) ENDIF (APPLE)
# The source is organized into subdirectories, but we handle them all from # The source is organized into subdirectories, but we handle them all from
......
plugins/rpmd/platforms/opencl/CMakeLists.txt
View file @ 6077ee4d
...@@ -14,7 +14,6 @@ ...@@ -14,7 +14,6 @@
IF (APPLE) IF (APPLE)
SET (CMAKE_OSX_DEPLOYMENT_TARGET "10.6") SET (CMAKE_OSX_DEPLOYMENT_TARGET "10.6")
SET (CMAKE_OSX_SYSROOT "/Developer/SDKs/MacOSX10.6.sdk")
ENDIF (APPLE) ENDIF (APPLE)
# The source is organized into subdirectories, but we handle them all from # The source is organized into subdirectories, but we handle them all from
......
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