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root/group/branches/no-template-branch/OOPSE/libmdtools/NPTf.cpp
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Comparing trunk/OOPSE/libmdtools/NPTf.cpp (file contents):
Revision 589 by gezelter, Thu Jul 10 17:10:56 2003 UTC vs.
Revision 590 by mmeineke, Thu Jul 10 22:15:53 2003 UTC

# Line 26 | Line 26 | NPTf::NPTf ( SimInfo *theInfo, ForceFields* the_ff):
26    chi = 0.0;
27  
28    for(i = 0; i < 3; i++)
29 <    for (j = 0; j < 3; j_++)
29 >    for (j = 0; j < 3; j++)
30        eta[i][j] = 0.0;
31  
32    have_tau_thermostat = 0;
# Line 94 | Line 94 | void NPTf::moveA() {
94      vi[1] += dt2 * ((frc[atomIndex+1]/atoms[i]->getMass())*eConvert - sc[1]);
95      vi[2] += dt2 * ((frc[atomIndex+2]/atoms[i]->getMass())*eConvert - sc[2]);
96  
97 <    vel[atomIndex] = vi[0]
97 >    vel[atomIndex]   = vi[0];
98      vel[atomIndex+1] = vi[1];
99      vel[atomIndex+2] = vi[2];
100  
# Line 108 | Line 108 | void NPTf::moveA() {
108  
109      info->matVecMul3( eta, ri, sc );
110  
111 <    pos[atomIndex] += dt * (vel[atomIndex] + sc[0]);
111 >    pos[atomIndex]   += dt * (vel[atomIndex] + sc[0]);
112      pos[atomIndex+1] += dt * (vel[atomIndex+1] + sc[1]);
113      pos[atomIndex+2] += dt * (vel[atomIndex+2] + sc[2]);
114    
# Line 252 | Line 252 | void NPTf::moveB( void ){
252      vi[1] += dt2 * ((frc[atomIndex+1]/atoms[i]->getMass())*eConvert - sc[1]);
253      vi[2] += dt2 * ((frc[atomIndex+2]/atoms[i]->getMass())*eConvert - sc[2]);
254  
255 <    vel[atomIndex] = vi[0]
255 >    vel[atomIndex]   = vi[0];
256      vel[atomIndex+1] = vi[1];
257      vel[atomIndex+2] = vi[2];
258      

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