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/*
* sketcherMinimizerClashInteraction.h
*
* Created by Nicola Zonta on 19/04/2010.
* Copyright Schrodinger, LLC. All rights reserved.
*
*/
#ifndef sketcherMINIMIZERCLASHMINIMIZERINTERACTION
#define sketcherMINIMIZERCLASHMINIMIZERINTERACTION
#include "sketcherMinimizerInteraction.h"
#include "sketcherMinimizerMaths.h"
#include <iostream>
/* forcefield clash */
class sketcherMinimizerClashInteraction : public sketcherMinimizerInteraction
{
public:
sketcherMinimizerClashInteraction(sketcherMinimizerAtom* at1,
sketcherMinimizerAtom* at2,
sketcherMinimizerAtom* at3)
: sketcherMinimizerInteraction(at1, at2)
{
atom3 = at3;
restV = 900;
k2 = 0.1f;
}
~sketcherMinimizerClashInteraction() override = default;
/* calculate the energy of the clash */
void energy(float& e) override
{
squaredDistance = sketcherMinimizerMaths::squaredDistancePointSegment(
atom2->coordinates, atom1->coordinates, atom3->coordinates);
if (squaredDistance > restV) {
return;
}
float dr = restV - squaredDistance;
if (dr > 0) {
e += 0.5f * k * k2 * dr;
}
};
/* calculate the forces of the clash and apply them */
void score(float& totalE, bool skipForce = false) override
{
energy(totalE);
if (skipForce) {
return;
}
if (squaredDistance > restV) {
return;
}
sketcherMinimizerPointF atomP = atom2->coordinates;
sketcherMinimizerPointF bondP1 = atom1->coordinates;
sketcherMinimizerPointF bondP2 = atom3->coordinates;
sketcherMinimizerPointF projection =
sketcherMinimizerMaths::projectPointOnLine(atomP, bondP1, bondP2);
sketcherMinimizerPointF f = atomP - projection;
f.normalize();
f *= (restV - squaredDistance) * k * k2;
atom2->force += f;
atom1->force -= f * 0.5;
atom3->force -= f * 0.5;
}
bool isClash() override { return true; };
float k2;
sketcherMinimizerAtom* atom3;
private:
float squaredDistance;
};
#endif // sketcherMINIMIZERCLASHINTERACTION
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