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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 184 by mmeineke, Thu Nov 21 20:33:06 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 +  strcpy( checkPointMsg, "Fast foward!" );
151 +  MPIcheckPoint();
152  
153 +  strcpy( checkPointMsg, "Fast fowarding!" );
154 +  MPIcheckPoint();
155 +
156    Atom** atoms = entry_plug->atoms;
157    DirectionalAtom* dAtom;
158    dt2 = 0.5 * dt;
# Line 492 | Line 497 | void Symplectic::integrate( void ){
497          atoms[i]->set_vy( vy );
498          atoms[i]->set_vz( vz );
499          
500 <        vx2 = vx * vx;
501 <        vy2 = vy * vy;
502 <        vz2 = vz * vz;
500 > //      vx2 = vx * vx;
501 > //      vy2 = vy * vy;
502 > //      vz2 = vz * vz;
503          
504          if( atoms[i]->isDirectional() ){
505  

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