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root/OpenMD/trunk/src/primitives/Inversion.cpp
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Comparing trunk/src/primitives/Inversion.cpp (file contents):
Revision 1303 by cli2, Mon Oct 13 21:35:22 2008 UTC vs.
Revision 1309 by gezelter, Tue Oct 21 18:23:31 2008 UTC

# Line 40 | Line 40
40   */
41  
42   #include "primitives/Inversion.hpp"
43 – #include "fstream"
43  
44   namespace oopse {
45  
# Line 61 | Line 60 | namespace oopse {
60      Vector3d pos3 = atom1_->getPos();
61      Vector3d pos4 = atom4_->getPos();
62  
64 –   /*std::ofstream myfile;
65 –   myfile.open("Inversion", std::ios::app);      
66 –   myfile << atom1_->getType() << " - atom1; "
67 –              << atom2_->getType() << " - atom2; "
68 –              << atom3_->getType() << " - atom3; "
69 –              << atom4_->getType() << " - atom4; "
70 –              << std::endl;
71 – */
63      Vector3d r31 = pos1 - pos3;
64      Vector3d r23 = pos3 - pos2;
65      Vector3d r43 = pos3 - pos4;
# Line 87 | Line 78 | namespace oopse {
78      
79      //  Calculate the sin and cos
80      RealType cos_phi = dot(A, B) ;
81 <    if (cos_phi > 1.0) {cos_phi = 1.0; std::cout << "!!!! cos_phi is bigger than 1.0"
82 <                                                 << std::endl;}
92 <    if (cos_phi < -1.0) {cos_phi = -1.0; std::cout << "!!!! cos_phi is less than -1.0"
93 <                                                   << std::endl;}
94 <    //std::cout << "We actually use this inversion!!!!" << std::endl;
81 >    if (cos_phi > 1.0) cos_phi = 1.0;
82 >    if (cos_phi < -1.0) cos_phi = -1.0;
83  
84      RealType dVdcosPhi;
97 –    //cos_phi = 2.0*cos_phi*cos_phi - 1.0;
85      inversionType_->calcForce(cos_phi, potential_, dVdcosPhi);
86      Vector3d f1 ;
87      Vector3d f2 ;
# Line 122 | Line 109 | namespace oopse {
109      atom4_->addFrc(-f2);
110      atom3_->addFrc(-f3);
111  
112 +    atom1_->addParticlePot(potential_);
113 +    atom2_->addParticlePot(potential_);
114 +    atom3_->addParticlePot(potential_);
115 +    atom4_->addParticlePot(potential_);
116 +
117      angle = acos(cos_phi) /M_PI * 180.0;
118    }
119  

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