File size: 4,287 Bytes
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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 | #ifndef MOL_INTERSECTION_H
#define MOL_INTERSECTION_H
#include <Interface.h>
#include <Vector3.h>
/*
Class for checking sphere intersections with atoms of the molecule
*/
template<class MoleculeT>
class MolIntersection {
public:
// GROUP: Constructors
MolIntersection();
MolIntersection(MoleculeT* mol, float probe_radius);
void setMolecule(MoleculeT* mol) { molecule = mol; }
// GROUP: neighbours related queries
bool isNeighbours(unsigned int atom1, unsigned int atom2) const;
const Interface::ParticleAdjacency& getNeighbours(unsigned int atom) const;
// GROUP: intersections queries
bool isIntersectingSpheres(const Vector3& sphereCenter1, const Vector3& sphereCenter2,
const float radius1, const float radius2) const;
bool isIntersecting(const Vector3& probeCenter, unsigned int atomIndex) const;
bool isIntersecting(const Vector3& probeCenter, unsigned int atomIndex1, unsigned int atomIndex2) const;
bool isIntersecting(const Vector3& probeCenter,
unsigned int atom1Index, unsigned int atom2Index, unsigned int atom3Index) const;
private:
void computeNeighbours();
private:
MoleculeT* molecule;
Interface neighbours;
float probeRadius;
};
template<class MoleculeT>
MolIntersection<MoleculeT>::MolIntersection(MoleculeT* mol, float probe_radius) :
molecule(mol), probeRadius(probe_radius) {
computeNeighbours();
}
template<class MoleculeT>
bool MolIntersection<MoleculeT>::isNeighbours(unsigned int atom1, unsigned int atom2) const {
if(neighbours.isAdjacent(atom1, atom2))
return true;
return false;
}
template<class MoleculeT>
const Interface::ParticleAdjacency& MolIntersection<MoleculeT>::getNeighbours(unsigned int atom) const {
return neighbours.adjacencies(atom);
}
template<class MoleculeT>
bool MolIntersection<MoleculeT>::isIntersectingSpheres(const Vector3& sphereCenter1, const Vector3& sphereCenter2,
const float radius1, const float radius2) const {
float radiusSum2 = (radius1+radius2)*(radius1+radius2);
float dist2 = sphereCenter1.dist2(sphereCenter2);
if(fabs(radiusSum2-dist2) < 0.0001)
return false;
if(radiusSum2 > dist2)
return true;
return false;
}
template<class MoleculeT>
bool MolIntersection<MoleculeT>::isIntersecting(const Vector3& probeCenter, unsigned int atomIndex) const {
const Interface::ParticleAdjacency& atomNeighbours = neighbours.adjacencies(atomIndex);
for(Interface::ParticleAdjacency::const_iterator it = atomNeighbours.begin(); it != atomNeighbours.end(); it++)
if(isIntersectingSpheres(probeCenter, (*molecule)(it->first), probeRadius, (*molecule)[it->first].getRadius()))
return true;
return false;
}
template<class MoleculeT>
bool MolIntersection<MoleculeT>::isIntersecting(const Vector3& probeCenter,
unsigned int atom1Index, unsigned int atom2Index) const {
std::vector<unsigned int> nUnion;
neighbours.neighboursUnion(neighbours.adjacencies(atom1Index), neighbours.adjacencies(atom2Index), nUnion);
for(std::vector<unsigned int>::iterator it=nUnion.begin(); it!=nUnion.end(); it++)
if(isIntersectingSpheres(probeCenter, (*molecule)(*it), probeRadius, (*molecule)[*it].getRadius()))
return true;
return false;
// return (isIntersecting(probeCenter, atom1Index) || isIntersecting(probeCenter, atom2Index));
}
template<class MoleculeT>
bool MolIntersection<MoleculeT>::isIntersecting(const Vector3& probeCenter, unsigned int atom1Index,
unsigned int atom2Index, unsigned int atom3Index) const {
return (isIntersecting(probeCenter, atom1Index) ||
isIntersecting(probeCenter, atom2Index) || isIntersecting(probeCenter, atom3Index));
}
template<class MoleculeT>
void MolIntersection<MoleculeT>::computeNeighbours() {
for(unsigned int i=0; i<molecule->size(); i++) {
for(unsigned int j=i+1; j<molecule->size(); j++) {
float radiusSum = (*molecule)[i].getRadius() + (*molecule)[j].getRadius() + 2*probeRadius;
float dist2 = (*molecule)(i).dist2((*molecule)(j));
if(dist2 < radiusSum*radiusSum) {
float dist = sqrt(dist2);
neighbours.addAdjacency(i, j, dist);
neighbours.addAdjacency(j, i, dist);
}
}
}
}
#endif
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