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root/group/trunk/mdtools/md_code/Symplectic.cpp
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Comparing trunk/mdtools/md_code/Symplectic.cpp (file contents):
Revision 25 by mmeineke, Tue Jul 9 21:46:32 2002 UTC vs.
Revision 189 by mmeineke, Tue Nov 26 21:04:43 2002 UTC

# Line 4 | Line 4
4   #include "Integrator.hpp"
5   #include "Thermo.hpp"
6   #include "ReadWrite.hpp"
7 + #include "simError.h"
8  
8 –
9   extern "C"{
10    
11    void v_constrain_a_( double &dt, int &n_atoms, double* mass,
# Line 120 | Line 120 | void Symplectic::integrate( void ){
120    double dt2;                       // half the dt
121  
122    double vx, vy, vz;    // the velocities
123 <  double vx2, vy2, vz2; // the square of the velocities
123 > //  double vx2, vy2, vz2; // the square of the velocities
124    double rx, ry, rz;    // the postitions
125    
126    double ji[3];   // the body frame angular momentum
# Line 147 | Line 147 | void Symplectic::integrate( void ){
147    StatWriter*  e_out    = new StatWriter( entry_plug );
148    DumpWriter*  dump_out = new DumpWriter( entry_plug );
149  
150 –
150    Atom** atoms = entry_plug->atoms;
151    DirectionalAtom* dAtom;
152    dt2 = 0.5 * dt;
# Line 492 | Line 491 | void Symplectic::integrate( void ){
491          atoms[i]->set_vy( vy );
492          atoms[i]->set_vz( vz );
493          
494 <        vx2 = vx * vx;
495 <        vy2 = vy * vy;
496 <        vz2 = vz * vz;
494 > //      vx2 = vx * vx;
495 > //      vy2 = vy * vy;
496 > //      vz2 = vz * vz;
497          
498          if( atoms[i]->isDirectional() ){
499  

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