void SimCalcs::rotateAtom(int aIdx, int pivotIdx, Real rotX, Real rotY,
Real rotZ, Real** aCoords) {
Real pX = aCoords[X_COORD][pivotIdx];
Real pY = aCoords[Y_COORD][pivotIdx];
Real pZ = aCoords[Z_COORD][pivotIdx];
translateAtom(aIdx, -pX, -pY, -pZ, aCoords);
rotateX(aIdx, rotX, aCoords);
rotateY(aIdx, rotY, aCoords);
rotateZ(aIdx, rotZ, aCoords);
translateAtom(aIdx, pX, pY, pZ, aCoords);
}
void SimCalcs::intermolecularMove(int molIdx) {
Real maxT = sb->maxTranslate;
Real maxR = sb->maxRotate;
int molStart = sb->moleculeData[MOL_START][molIdx];
int molLen = sb->moleculeData[MOL_LEN][molIdx];
int vertexIdx = (int)randomReal(0, molLen);
const Real deltaX = randomReal(-maxT, maxT);
const Real deltaY = randomReal(-maxT, maxT);
const Real deltaZ = randomReal(-maxT, maxT);
const Real rotX = randomReal(-maxR, maxR);
const Real rotY = randomReal(-maxR, maxR);
const Real rotZ = randomReal(-maxR, maxR);
Real** rBCoords = GPUCopy::rollBackCoordinatesPtr();
Real** aCoords = GPUCopy::atomCoordinatesPtr();
Real* bSize = GPUCopy::sizePtr();
int* pIdxes = GPUCopy::primaryIndexesPtr();
int** molData = GPUCopy::moleculeDataPtr();
// Do the move here
#pragma acc parallel loop deviceptr(aCoords, rBCoords) \
if (on_gpu)
for (int i = 0; i < molLen; i++) {
for (int j = 0; j < NUM_DIMENSIONS; j++) {
rBCoords[j][i] = aCoords[j][molStart + i];
}
if (i == vertexIdx)
continue;
rotateAtom(molStart + i, molStart + vertexIdx, rotX, rotY, rotZ, aCoords);
translateAtom(molStart + i, deltaX, deltaY, deltaZ, aCoords);
}
#pragma acc parallel loop deviceptr(aCoords, molData, pIdxes, bSize) \
if (on_gpu)
for (int i = 0; i < 1; i++) {
aCoords[0][molStart + vertexIdx] += deltaX;
aCoords[1][molStart + vertexIdx] += deltaY;
aCoords[2][molStart + vertexIdx] += deltaZ;
keepMoleculeInBox(molIdx, aCoords, molData, pIdxes, bSize);
}
}
void testTranslateAtom()
{
cout << "Testing TranslateAtom" << endl;
srand(time(NULL));
Atom testAtom;
for (int i = 0; i < 2; i++)
{
double random = ((double) rand() / RAND_MAX) * 15;
switch(i)
{
case 0:
testAtom.x = random;
break;
case 1:
testAtom.y = random;
break;
case 2:
testAtom.z = random;
break;
default:
break;
}
}
double oldX = testAtom.x;
double oldY = testAtom.y;
double oldZ = testAtom.z;
double translateX = ((double) rand() / RAND_MAX) * 15;
double translateY = ((double) rand() / RAND_MAX) * 15;
double translateZ = ((double) rand() / RAND_MAX) * 15;
testAtom = translateAtom(testAtom, translateX, translateY, translateZ);
assert(testAtom.x == oldX + translateX);
assert(testAtom.y == oldY + translateY);
assert(testAtom.z == oldZ + translateZ);
cout << "Testing TranslateAtom Complete\n" << endl;
}
// Descr: evident
TEST(GeometryTest, TranslateAtom)
{
srand(time(NULL));
Atom testAtom;
for (int i = 0; i < 2; i++)
{
double random = ((double) rand() / RAND_MAX) * 15;
switch(i)
{
case 0:
testAtom.x = random;
break;
case 1:
testAtom.y = random;
break;
case 2:
testAtom.z = random;
break;
default:
break;
}
}
double oldX = testAtom.x;
double oldY = testAtom.y;
double oldZ = testAtom.z;
double translateX = ((double) rand() / RAND_MAX) * 15;
double translateY = ((double) rand() / RAND_MAX) * 15;
double translateZ = ((double) rand() / RAND_MAX) * 15;
testAtom = translateAtom(testAtom, translateX, translateY, translateZ);
EXPECT_NEAR( oldX + translateX , testAtom.x, .1);
EXPECT_NEAR( oldY + translateY , testAtom.y, .1);
EXPECT_NEAR( oldZ + translateZ , testAtom.z, .1);
}
