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/*
* sketcherMinimizerBendInteraction.h
*
* Created by Nicola Zonta on 13/04/2010.
* Copyright Schrodinger, LLC. All rights reserved.
*
*/
#ifndef sketcherMINIMIZERBENDMINIMIZERINTERACTION
#define sketcherMINIMIZERBENDMINIMIZERINTERACTION
#include "sketcherMinimizerInteraction.h"
#ifndef M_PI
#define M_PI 3.1415926535897931
#endif
/* forcefield class to represent angle bends */
class sketcherMinimizerBendInteraction : public sketcherMinimizerInteraction
{
public:
sketcherMinimizerBendInteraction(sketcherMinimizerAtom* at1,
sketcherMinimizerAtom* at2,
sketcherMinimizerAtom* at3)
: sketcherMinimizerInteraction(at1, at2)
{
atom3 = at3;
restV = 120;
k2 = 0.05f;
// multipleSnap = false;
isRing = false;
}
~sketcherMinimizerBendInteraction() override = default;
/* calculate energy associated with the current state */
void energy(float& e) override
{
float dA = angle() - restV;
e += 0.5f * k * k2 * dA * dA * 10;
// qDebug () << restV << " " << angle ()<<endl;
};
/* calculate forces of the interaction */
void score(float& totalE, bool = false) override
{
float a = angle();
if (a < 0) {
a = -a;
}
float target = restV;
if (target > 180) {
target = 360 - target; // this is needed when the angle function is
}
// based on cos and only works in [0, 180[ .
// not needed if using atan2
/* if (multipleSnap) {
vector <int > targets;
targets .push_back(60);
targets .push_back(90);
targets .push_back(120);
// targets .push_back(150);
target = targets [0];
float distance = target - a;
if (distance < 0) distance = -distance;
for (unsigned int i =1; i < targets.size (); i++) {
float newtarget = targets [i];
float newdistance = newtarget - a;
if (newdistance < 0) newdistance = - newdistance;
if (newdistance < distance) {
target = newtarget;
distance = newdistance;
}
}
}
*/
float dA = target - a;
energy(totalE);
float x1 = atom1->coordinates.x();
float y1 = atom1->coordinates.y();
float x2 = atom2->coordinates.x();
float y2 = atom2->coordinates.y();
float x3 = atom3->coordinates.x();
float y3 = atom3->coordinates.y();
float v1x = x1 - x2;
float v1y = y1 - y2;
float v2x = x3 - x2;
float v2y = y3 - y2;
float v3x = x3 - x1;
float v3y = y3 - y1;
float newk2 = k2;
// if (minimizationPhase < 1) newk2 *= 5;
sketcherMinimizerPointF n1(v1y, -v1x);
sketcherMinimizerPointF n2(v2y, -v2x);
if ((n1.x() * v3x + n1.y() * v3y) > 0) {
n1 *= -1; // dot product n1 v3
}
if ((n2.x() * v3x + n2.y() * v3y) < 0) {
n2 *= -1; // dot product n2 v3
}
float q1 = sqrt(n1.x() * n1.x() + n1.y() * n1.y());
if (q1 < SKETCHER_EPSILON) {
q1 = SKETCHER_EPSILON;
}
float q2 = sqrt(n2.x() * n2.x() + n2.y() * n2.y());
if (q2 < SKETCHER_EPSILON) {
q2 = SKETCHER_EPSILON;
}
n1 /= q1;
n2 /= q2;
n1 *= k * newk2 * dA;
n2 *= k * newk2 * dA;
atom1->force += n1;
atom3->force += n2;
atom2->force -= n1 + n2;
};
/* calculate angle between the three atoms */
float angle()
{
float x1 = atom1->coordinates.x();
float y1 = atom1->coordinates.y();
float x2 = atom2->coordinates.x();
float y2 = atom2->coordinates.y();
float x3 = atom3->coordinates.x();
float y3 = atom3->coordinates.y();
float v1x = x1 - x2;
float v1y = y1 - y2;
float v2x = x3 - x2;
float v2y = y3 - y2;
float d = sqrt(v1x * v1x + v1y * v1y) * sqrt(v2x * v2x + v2y * v2y);
if (d < SKETCHER_EPSILON) {
d = SKETCHER_EPSILON;
}
float cosine = (v1x * v2x + v1y * v2y) / d;
if (cosine < -1) {
cosine = -1;
} else if (cosine > 1) {
cosine = 1;
}
return float((acos(cosine)) * 180 / M_PI);
}
sketcherMinimizerAtom* atom3;
float k2;
// bool multipleSnap; // used in tetracoordinated centers to get 120 - 90
// -90 -60 angles
bool isRing;
};
#endif // sketcherMINIMIZERBENDINTERACTION
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