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root/group/trunk/OOPSE/libmdtools/Bond.cpp
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Comparing trunk/OOPSE/libmdtools/Bond.cpp (file contents):
Revision 610 by gezelter, Tue Jul 15 15:50:55 2003 UTC vs.
Revision 670 by mmeineke, Thu Aug 7 21:47:18 2003 UTC

# Line 51 | Line 51 | void Bond::calc_forces(){
51    double Fab_y;
52    double Fab_z;
53  
54 +  double aR[3], bR[3];
55 +  double aF[3], bF[3];
56 +
57    /* initialize the vector */
58 +  
59 +  c_p_a->getPos(aR);
60 +  c_p_b->getPos(bR);
61  
62 <  r_ab.x = c_p_b->getX() - c_p_a->getX();
63 <  r_ab.y = c_p_b->getY() - c_p_a->getY();
64 <  r_ab.z = c_p_b->getZ() - c_p_a->getZ();
62 >  r_ab.x = bR[0] - aR[0];
63 >  r_ab.y = bR[1] - aR[1];
64 >  r_ab.z = bR[2] - aR[2];
65 >
66    r_ab.length = sqrt((r_ab.x * r_ab.x + r_ab.y * r_ab.y + r_ab.z * r_ab.z));
67    
68    /* calculate the force here */
# Line 66 | Line 73 | void Bond::calc_forces(){
73    Fab_y = -force *  r_ab.y / r_ab.length;
74    Fab_z = -force *  r_ab.z / r_ab.length;
75  
76 <  c_p_a->addFx(Fab_x);
77 <  c_p_a->addFy(Fab_y);
78 <  c_p_a->addFz(Fab_z);
76 >  aF[0] = Fab_x;
77 >  aF[1] = Fab_y;
78 >  aF[2] = Fab_z;
79  
80 <  c_p_b->addFx(-Fab_x);
81 <  c_p_b->addFy(-Fab_y);
82 <  c_p_b->addFz(-Fab_z);
80 >  bF[0] = -Fab_x;
81 >  bF[1] = -Fab_y;
82 >  bF[2] = -Fab_z;
83  
84 +  c_p_a->addFrc(aF);
85 +  c_p_b->addFrc(bF);
86 +
87    return;
88   }

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