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tim |
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#include <math.h>
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#include <iostream>
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#include <stdlib.h>
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#include "utils/simError.h"
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#include "primitives/SRI.hpp"
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#include "primitives/Atom.hpp"
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GhostBend::GhostBend( Atom &a, Atom &b ){
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c_p_a = &a;
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if( !b.isDirectional() ){
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// if atom b is not directional, then bad things will happen
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sprintf( painCave.errMsg,
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" Ghost Bend error: Atom # %d of type \"%s\" is not "
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"directional.\n",
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b.getIndex(),
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b.getType() );
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painCave.isFatal = 1;
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simError();
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}
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atomB = ( DirectionalAtom* ) &b;
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c_potential_E = 0.0;
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}
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void GhostBend::calc_forces(){
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double dx,dy,dz,gx,gy,gz,dx2,dy2,dz2,gx2,gy2,gz2;
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double rij2, rkj2, riji2, rkji2, dot, denom, cosang, angl;
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double sina2, sinai;
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double comf2, comf3, comf4;
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double dcsidx, dcsidy, dcsidz, dcskdx, dcskdy, dcskdz;
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// double dcsjdx, dcsjdy, dcsjdz;
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double dadxi, dadyi, dadzi;
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double dadxk, dadyk, dadzk;//, dadxj, dadyj, dadzj;
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double daxi, dayi, dazi, daxk, dayk, dazk, daxj, dayj, dazj;
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Vector3d u;
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double aR[3], bR[3];
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double aF[3], bF[3], bTrq[3];
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aR = c_p_a->getPos();
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bR = atomB->getPos();
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dx = aR[0] - bR[0];
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dy = aR[1] - bR[1];
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dz = aR[2] - bR[2];
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u = atomB->getU();
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gx = u[0];
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gy = u[1];
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gz = u[2];
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dx2 = dx * dx;
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dy2 = dy * dy;
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dz2 = dz * dz;
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gx2 = gx * gx;
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gy2 = gy * gy;
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gz2 = gz * gz;
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rij2 = dx2 + dy2 + dz2;
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rkj2 = gx2 + gy2 + gz2;
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riji2 = 1.0 / rij2;
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rkji2 = 1.0 / rkj2;
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dot = dx * gx + dy * gy + dz * gz;
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denom = sqrt((riji2 * rkji2));
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cosang = dot * denom;
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if(cosang > 1.0)cosang = 1.0;
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if(cosang < -1.0) cosang = -1.0;
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angl = acos(cosang);
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angl = angl * 180.0 / M_PI;
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sina2 = 1.0 - cosang*cosang;
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if(fabs(sina2) < 1.0E-12 ) sina2 = 1.0E-12;
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sinai = 1.0 / sqrt(sina2);
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comf2 = cosang * riji2;
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comf3 = cosang * rkji2;
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comf4 = bend_force(angl);
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dcsidx = gx*denom - comf2*dx;
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dcsidy = gy*denom - comf2*dy;
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dcsidz = gz*denom - comf2*dz;
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dcskdx = dx*denom - comf3*gx;
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dcskdy = dy*denom - comf3*gy;
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dcskdz = dz*denom - comf3*gz;
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// dcsjdx = -dcsidx - dcskdx;
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// dcsjdy = -dcsidy - dcskdy;
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// dcsjdz = -dcsidz - dcskdz;
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dadxi = -sinai*dcsidx;
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dadyi = -sinai*dcsidy;
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dadzi = -sinai*dcsidz;
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dadxk = -sinai*dcskdx;
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dadyk = -sinai*dcskdy;
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dadzk = -sinai*dcskdz;
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// dadxj = -dadxi - dadxk;
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// dadyj = -dadyi - dadyk;
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// dadzj = -dadzi - dadzk;
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daxi = comf4*dadxi;
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dayi = comf4*dadyi;
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dazi = comf4*dadzi;
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daxk = comf4*dadxk;
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dayk = comf4*dadyk;
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dazk = comf4*dadzk;
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daxj = -daxi - daxk;
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dayj = -dayi - dayk;
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dazj = -dazi - dazk;
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aF[0] = daxi;
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aF[1] = dayi;
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aF[2] = dazi;
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bF[0] = daxj + daxk;
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bF[1] = dayj + dayk;
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bF[2] = dazj + dazk;
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bTrq[0] = gy*dazk - gz*dayk;
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bTrq[1] = gz*daxk - gx*dazk;
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bTrq[2] = gx*dayk - gy*daxk;
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c_p_a->addFrc( aF );
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atomB->addFrc( bF );
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atomB->addTrq( bTrq );
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return;
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}
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void GhostBend::setConstants( double the_c1, double the_c2, double the_c3,
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double the_Th0 ){
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c1 = the_c1;
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c2 = the_c2;
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c3 = the_c3;
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theta0 = the_Th0;
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}
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double GhostBend::bend_force( double theta ){
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double dt, dt2;
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double force;
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dt = ( theta - theta0 ) * M_PI / 180.0;
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dt2 = dt * dt;
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c_potential_E = ( c1 * dt2 ) + ( c2 * dt ) + c3;
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force = -( ( 2.0 * c1 * dt ) + c2 );
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return force;
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}
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