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8efb4bd | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 | #include "BBGrid.h"
void BBGrid::markResidues(const ChemMolecule &M) {
std::vector<float> weights;
weights.insert(weights.end(), maxEntry, 0.0);
for (Molecule<ChemAtom>::const_iterator it = M.begin(); it != M.end(); it++) {
float atomRadius = it->getRadius() + radiusAdition_;
float radius = atomRadius * 2; // may be +1 is enouph
// cout << " atomRadius " << atomRadius << endl;
int centerIndex = getIndexForPoint(it->position());
if (!isValidIndex(centerIndex)) {
std::cerr << "Error: Point out of grid" << std::endl;
exit(1);
}
int intRadius = getIntGridRadius(radius);
int radius2 = intRadius * intRadius;
int i_bound, j_bound, k_bound;
i_bound = intRadius;
for (int i = -i_bound; i <= i_bound; i++) {
j_bound = (int)sqrt(radius2 - i * i);
for (int j = -j_bound; j <= j_bound; j++) {
k_bound = (int)sqrt(radius2 - i * i - j * j);
for (int k = -k_bound; k <= k_bound; k++) {
int index = centerIndex + i + xGridNum * j + xyGridNum * k;
if (isValidIndex(index) && grid[index] <= 0) {
Vector3 point = getPointForIndex(index);
float dist = point.dist(it->position());
if (dist == 0.0) {
if (it->isBackbone())
residues[index] = it->residueIndex() * -1;
else
residues[index] = it->residueIndex();
continue;
}
float weight = atomRadius / dist;
if (weight <= weights[index])
continue;
weights[index] = weight;
if (it->isBackbone())
residues[index] = it->residueIndex() * -1;
else
residues[index] = it->residueIndex();
}
}
}
}
}
weights.clear();
}
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