STDMETHODIMP CComDigiDocLib::oem2unicode(BSTR szOem, BSTR* pVal)
{
char *psBuf;
int iLen;
int iErr;
_bstr_t bsTemp(szOem);
USES_CONVERSION;
char *psVal = (char *)bsTemp;
iErr = ::oem2unicode(psVal, &psBuf,&iLen);
*pVal = SysAllocString(W2OLE((wchar_t *)psBuf));
return S_OK;
}
STDMETHODIMP CComDigiDocLib::unicode2oem(BSTR szUnicode, BSTR* pVal)
{
char *psBuf;
int iLen;
int iErr;
if(szUnicode && *szUnicode) {
_bstr_t bsTemp(szUnicode);
USES_CONVERSION;
wchar_t *pswVal = (wchar_t *)bsTemp;
iErr = ::unicode2oem((char *)pswVal, &psBuf,&iLen);
*pVal = SysAllocString(A2OLE(psBuf));
if (psBuf != NULL)
freeLibMem(psBuf);
}
return S_OK;
}
STDMETHODIMP CComDigiDocLib::utf82unicode(BSTR szUtf8, BSTR* pVal)
{
USES_CONVERSION;
char *psBuf;
int iLen;
int iErr;
if(szUtf8 && *szUtf8) {
_bstr_t bsTemp(szUtf8);
char *psVal = (char *)bsTemp;
iErr = ::utf82unicode(psVal, &psBuf,&iLen);
if (!iErr) {
*pVal = SysAllocString(W2OLE((wchar_t *)psBuf));
} else {
*pVal = SysAllocString(W2OLE((wchar_t *)""));
}
if (psBuf != NULL)
freeLibMem(psBuf);
}
return S_OK;
}
STDMETHODIMP CComDigiDocLib::longnum2hex(BSTR longNumber, BSTR* pVal)
{
char *psBuf;
int iLen;
int iErr;
BIGNUM *bn=NULL;
char* str;
_bstr_t bsTemp(longNumber);
char *inputt = bsTemp;
BN_dec2bn(&bn, inputt);
str = BN_bn2hex(bn);
BN_free(bn);
iErr = ::oem2unicode(str, &psBuf,&iLen);
OPENSSL_free(str);
*pVal = SysAllocString(W2OLE((wchar_t *)psBuf));
return S_OK;
}
SelectionSet DistanceFinder::find(const SelectionSet& bs, RealType distance, int frame ) {
StuntDouble * center;
Vector3d centerPos;
Snapshot* currSnapshot = info_->getSnapshotManager()->getSnapshot(frame);
SelectionSet bsResult(nObjects_);
assert(bsResult.size() == bs.size());
#ifdef IS_MPI
int mol;
int proc;
RealType data[3];
int worldRank = MPI::COMM_WORLD.Get_rank();
#endif
for (unsigned int j = 0; j < stuntdoubles_.size(); ++j) {
if (stuntdoubles_[j]->isRigidBody()) {
RigidBody* rb = static_cast<RigidBody*>(stuntdoubles_[j]);
rb->updateAtoms(frame);
}
}
SelectionSet bsTemp(nObjects_);
bsTemp = bs;
bsTemp.parallelReduce();
for (int i = bsTemp.bitsets_[STUNTDOUBLE].firstOnBit(); i != -1;
i = bsTemp.bitsets_[STUNTDOUBLE].nextOnBit(i)) {
// Now, if we own stuntdouble i, we can use the position, but in
// parallel, we'll need to let everyone else know what that
// position is!
#ifdef IS_MPI
mol = info_->getGlobalMolMembership(i);
proc = info_->getMolToProc(mol);
if (proc == worldRank) {
center = stuntdoubles_[i];
centerPos = center->getPos(frame);
data[0] = centerPos.x();
data[1] = centerPos.y();
data[2] = centerPos.z();
MPI::COMM_WORLD.Bcast(data, 3, MPI::REALTYPE, proc);
} else {
MPI::COMM_WORLD.Bcast(data, 3, MPI::REALTYPE, proc);
centerPos = Vector3d(data);
}
#else
center = stuntdoubles_[i];
centerPos = center->getPos(frame);
#endif
for (unsigned int j = 0; j < stuntdoubles_.size(); ++j) {
Vector3d r =centerPos - stuntdoubles_[j]->getPos(frame);
currSnapshot->wrapVector(r);
if (r.length() <= distance) {
bsResult.bitsets_[STUNTDOUBLE].setBitOn(j);
}
}
for (unsigned int j = 0; j < bonds_.size(); ++j) {
Vector3d loc = bonds_[j]->getAtomA()->getPos(frame);
loc += bonds_[j]->getAtomB()->getPos(frame);
loc = loc / 2.0;
Vector3d r = centerPos - loc;
currSnapshot->wrapVector(r);
if (r.length() <= distance) {
bsResult.bitsets_[BOND].setBitOn(j);
}
}
for (unsigned int j = 0; j < bends_.size(); ++j) {
Vector3d loc = bends_[j]->getAtomA()->getPos(frame);
loc += bends_[j]->getAtomB()->getPos(frame);
loc += bends_[j]->getAtomC()->getPos(frame);
loc = loc / 3.0;
Vector3d r = centerPos - loc;
currSnapshot->wrapVector(r);
if (r.length() <= distance) {
bsResult.bitsets_[BEND].setBitOn(j);
}
}
for (unsigned int j = 0; j < torsions_.size(); ++j) {
Vector3d loc = torsions_[j]->getAtomA()->getPos(frame);
loc += torsions_[j]->getAtomB()->getPos(frame);
loc += torsions_[j]->getAtomC()->getPos(frame);
loc += torsions_[j]->getAtomD()->getPos(frame);
loc = loc / 4.0;
Vector3d r = centerPos - loc;
currSnapshot->wrapVector(r);
if (r.length() <= distance) {
bsResult.bitsets_[TORSION].setBitOn(j);
}
}
for (unsigned int j = 0; j < inversions_.size(); ++j) {
Vector3d loc = inversions_[j]->getAtomA()->getPos(frame);
loc += inversions_[j]->getAtomB()->getPos(frame);
loc += inversions_[j]->getAtomC()->getPos(frame);
loc += inversions_[j]->getAtomD()->getPos(frame);
loc = loc / 4.0;
Vector3d r = centerPos - loc;
currSnapshot->wrapVector(r);
if (r.length() <= distance) {
bsResult.bitsets_[INVERSION].setBitOn(j);
}
}
}
return bsResult;
}
