| #include "BBGrid.h"
|
|
|
| void BBGrid::markResidues(const ChemMolecule &M) {
|
| std::vector<float> weights;
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| 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;
|
|
|
| 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++) {
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| j_bound = (int)sqrt(radius2 - i * i);
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| 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())
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| 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())
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| residues[index] = it->residueIndex() * -1;
|
| else
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| residues[index] = it->residueIndex();
|
| }
|
| }
|
| }
|
| }
|
| }
|
| weights.clear();
|
| }
|
|
|
