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root/OpenMD/trunk/src/primitives/Torsion.cpp
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Comparing trunk/src/primitives/Torsion.cpp (file contents):
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC vs.
Revision 1953 by gezelter, Thu Dec 5 18:19:26 2013 UTC

# Line 48 | Line 48 | namespace OpenMD {
48   namespace OpenMD {
49  
50    Torsion::Torsion(Atom *atom1, Atom *atom2, Atom *atom3, Atom *atom4,
51 <                   TorsionType *tt) :
52 <    atom1_(atom1), atom2_(atom2), atom3_(atom3), atom4_(atom4), torsionType_(tt) { }
51 >                   TorsionType *tt) : ShortRangeInteraction(),
52 >                                      torsionType_(tt) {
53 >    atoms_.resize(4);
54 >    atoms_[0] = atom1;
55 >    atoms_[1] = atom2;
56 >    atoms_[2] = atom3;
57 >    atoms_[3] = atom4;
58 >  }
59  
60    void Torsion::calcForce(RealType& angle, bool doParticlePot) {
61  
62 <    Vector3d pos1 = atom1_->getPos();
63 <    Vector3d pos2 = atom2_->getPos();
64 <    Vector3d pos3 = atom3_->getPos();
65 <    Vector3d pos4 = atom4_->getPos();
62 >    Vector3d pos1 = atoms_[0]->getPos();
63 >    Vector3d pos2 = atoms_[1]->getPos();
64 >    Vector3d pos3 = atoms_[2]->getPos();
65 >    Vector3d pos4 = atoms_[3]->getPos();
66  
67      Vector3d r21 = pos1 - pos2;
68      Vector3d r32 = pos2 - pos3;
# Line 97 | Line 103 | namespace OpenMD {
103      f2 = dVdcosPhi * ( cross(r43, dcosdB) - cross(r21, dcosdA));
104      f3 = dVdcosPhi * cross(dcosdB, r32);
105      
106 <    atom1_->addFrc(f1);
107 <    atom2_->addFrc(f2 - f1);
108 <    atom3_->addFrc(f3 - f2);
109 <    atom4_->addFrc(-f3);
106 >    atoms_[0]->addFrc(f1);
107 >    atoms_[1]->addFrc(f2 - f1);
108 >    atoms_[2]->addFrc(f3 - f2);
109 >    atoms_[3]->addFrc(-f3);
110      
111      if (doParticlePot) {
112 <      atom1_->addParticlePot(potential_);
113 <      atom2_->addParticlePot(potential_);
114 <      atom3_->addParticlePot(potential_);
115 <      atom4_->addParticlePot(potential_);
112 >      atoms_[0]->addParticlePot(potential_);
113 >      atoms_[1]->addParticlePot(potential_);
114 >      atoms_[2]->addParticlePot(potential_);
115 >      atoms_[3]->addParticlePot(potential_);
116      }
117      
118      angle = acos(cos_phi) /M_PI * 180.0;    

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