[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/NPTf.cpp

Comparing trunk/OOPSE/libmdtools/NPTf.cpp (file contents):
Revision 588 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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