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#include "SRI.hpp" |
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#include "Atom.hpp" |
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|
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#include <math.h> |
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#include <iostream> |
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#include <stdlib.h> |
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|
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void Bend::set_atoms( Atom &a, Atom &b, Atom &c){ |
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|
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c_p_a = &a; |
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c_p_b = &b; |
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c_p_c = &c; |
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|
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c_potential_E = 0.0; |
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} |
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|
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|
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void Bend::calc_forces(){ |
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|
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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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|
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double sina2, sinai; |
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|
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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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|
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double aR[3], bR[3], cR[3]; |
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double aF[3], bF[3], cF[3]; |
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|
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c_p_a->getPos( aR ); |
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c_p_b->getPos( bR ); |
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c_p_c->getPos( cR ); |
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|
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|
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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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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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|
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gx = cR[0] - bR[0]; |
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gy = cR[1] - bR[1]; |
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gz = cR[2] - bR[2]; |
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|
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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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#include "primitives/Bend.hpp" |
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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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namespace OpenMD { |
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rij2 = dx2 + dy2 + dz2; |
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rkj2 = gx2 + gy2 + gz2; |
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|
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riji2 = 1.0 / rij2; |
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rkji2 = 1.0 / rkj2; |
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/**@todo still a lot left to improve*/ |
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void Bend::calcForce(RealType& angle) { |
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Vector3d pos1 = atom1_->getPos(); |
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Vector3d pos2 = atom2_->getPos(); |
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Vector3d pos3 = atom3_->getPos(); |
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|
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Vector3d r21 = pos1 - pos2; |
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RealType d21 = r21.length(); |
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|
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RealType d21inv = 1.0 / d21; |
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|
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Vector3d r23 = pos3 - pos2; |
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RealType d23 = r23.length(); |
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|
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RealType d23inv = 1.0 / d23; |
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|
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RealType cosTheta = dot(r21, r23) / (d21 * d23); |
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|
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//check roundoff |
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if (cosTheta > 1.0) { |
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cosTheta = 1.0; |
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} else if (cosTheta < -1.0) { |
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cosTheta = -1.0; |
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} |
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|
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RealType theta = acos(cosTheta); |
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|
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RealType dVdTheta; |
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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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bendType_->calcForce(theta, potential_, dVdTheta); |
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|
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RealType sinTheta = sqrt(1.0 - cosTheta * cosTheta); |
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|
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if (fabs(sinTheta) < 1.0E-6) { |
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sinTheta = 1.0E-6; |
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} |
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|
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RealType commonFactor1 = dVdTheta / sinTheta * d21inv; |
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RealType commonFactor2 = dVdTheta / sinTheta * d23inv; |
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|
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Vector3d force1 = commonFactor1 * (r23 * d23inv - r21*d21inv*cosTheta); |
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Vector3d force3 = commonFactor2 * (r21 * d21inv - r23*d23inv*cosTheta); |
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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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// Total force in current bend is zero |
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Vector3d force2 = force1 + force3; |
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force2 *= -1.0; |
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|
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atom1_->addFrc(force1); |
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atom2_->addFrc(force2); |
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atom3_->addFrc(force3); |
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angl = acos(cosang); |
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angl = angl * 180.0 / M_PI; |
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atom1_->addParticlePot(potential_); |
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atom2_->addParticlePot(potential_); |
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atom3_->addParticlePot(potential_); |
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|
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angle = theta /M_PI * 180.0; |
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} |
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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; |
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bF[1] = dayj; |
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bF[2] = dazj; |
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|
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cF[0] = daxk; |
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cF[1] = dayk; |
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cF[2] = dazk; |
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c_p_a->addFrc(aF); |
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c_p_b->addFrc(bF); |
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c_p_c->addFrc(cF); |
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|
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return; |
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} |
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} //end namespace OpenMD |
