unsigned int DiscreteValueVect::getVal(unsigned int i) const {
if(i >= d_length){
throw IndexErrorException(i);
}
unsigned int shift = d_bitsPerVal*(i%d_valsPerInt);
unsigned int intId = i/d_valsPerInt;
return ( (d_data[intId] >> shift) & d_mask);
}
void UniformGrid3D::getGridIndices(unsigned int idx,unsigned int &xi, unsigned int &yi, unsigned int &zi) const {
if(idx >= d_numX*d_numY*d_numZ){
throw IndexErrorException(idx);
}
xi = idx%d_numX;
yi = (idx%(d_numX*d_numY))/d_numX;
zi = idx/(d_numX*d_numY);
}
// """ -------------------------------------------------------
//
// Operator[]
// Returns the state of the ith bit.
//
// **C++ NOTE** The state of BitVects cannot be changed using
// operator&. So this will not work:
// SBV[i] = 0;
// In Python this type of assignment **is** valid.
//
// """ -------------------------------------------------------
bool SparseBitVect::operator[](const unsigned int which) const {
if (which >= d_size) {
throw IndexErrorException(which);
}
if (dp_bits->count(which))
return true;
else
return false;
}
// """ -------------------------------------------------------
//
// getBit(const IntSetIter which) (C++ SPECIFIC)
// Returns the state of bit which
//
// """ -------------------------------------------------------
bool SparseBitVect::getBit(const IntSetIter which) const {
if (*which < 0 || static_cast<unsigned int>(*which) >= d_size) {
throw IndexErrorException(*which);
}
if (dp_bits->count(*which))
return true;
else
return false;
}
// """ -------------------------------------------------------
//
// setBit(const IntSetIter which) (C++ SPECIFIC)
// Sets bit which to be on.
//
// Returns the original state of the bit
//
// """ -------------------------------------------------------
bool SparseBitVect::setBit(const IntSetIter which) {
if (!dp_bits) {
throw ValueErrorException("BitVect not properly initialized.");
}
std::pair<IntSetIter, bool> res;
if (*which < 0 || static_cast<unsigned int>(*which) >= d_size) {
throw IndexErrorException(*which);
}
res = dp_bits->insert(*which);
return !(res.second);
}
Point3D UniformGrid3D::getGridPointLoc(unsigned int pointId) const {
if(pointId >= d_numX*d_numY*d_numZ){
throw IndexErrorException(pointId);
}
Point3D res;
res.x = (pointId%d_numX)*d_spacing;
res.y = ((pointId%(d_numX*d_numY))/d_numX)*d_spacing;
res.z = (pointId/(d_numX*d_numY))*d_spacing;
res += d_offSet; //d_origin;
return res;
}
bool ExplicitBitVect::unsetBit(const unsigned int which){
if(which >= d_size){
throw IndexErrorException(which);
}
if((bool)(*dp_bits)[which]){
(*dp_bits)[which] = 0;
--d_numOnBits;
return true;
} else {
return false;
}
};
void DiscreteValueVect::setVal(unsigned int i, unsigned int val) {
if(i >= d_length){
throw IndexErrorException(i);
}
if ((val & d_mask) != val) {
throw ValueErrorException("Value out of range");
}
unsigned int shift = d_bitsPerVal*(i%d_valsPerInt);
unsigned int intId = i/d_valsPerInt;
unsigned int mask = ((1<<d_bitsPerVal) -1) << shift;
mask = ~mask;
d_data[intId] = (d_data[intId]&mask)|(val << shift);
}
// """ -------------------------------------------------------
//
// Sets bit which to be off.
//
// Returns the original state of the bit
//
// """ -------------------------------------------------------
bool SparseBitVect::unsetBit(const unsigned int which) {
if (!dp_bits) {
throw ValueErrorException("BitVect not properly initialized.");
}
if (which >= d_size) {
throw IndexErrorException(which);
}
if (dp_bits->count(which)) {
dp_bits->erase(dp_bits->find(which));
return true;
} else {
return false;
}
}
FeatSPtr getMolFeature(const MolChemicalFeatureFactory &factory,
const ROMol &mol, int idx, std::string includeOnly = "",
bool recompute = true) {
static FeatSPtrList feats;
if (recompute) {
feats = factory.getFeaturesForMol(mol, includeOnly.c_str());
}
if (idx < 0 || idx >= static_cast<int>(feats.size())) {
throw IndexErrorException(idx);
}
FeatSPtrList_I fi = feats.begin();
for (int i = 0; i < idx; ++i) {
++fi;
}
return (*fi);
}
void tossit() { throw IndexErrorException(1); }
bool ExplicitBitVect::getBit(const unsigned int which) const {
if(which >= d_size){
throw IndexErrorException(which);
}
return((bool)(*dp_bits)[which]);
};
