[ViewVC] Diff of: group/branches/no-template-branch/OOPSE/libmdtools/NPTi.cpp

Comparing trunk/OOPSE/libmdtools/NPTi.cpp (file contents):
Revision 611 by gezelter, Tue Jul 15 17:10:50 2003 UTC vs.
Revision 617 by gezelter, Tue Jul 15 19:56:08 2003 UTC

#	Line 76 \| Line 76 \| void NPTi::moveA() {
76		for (j = 0; j < 3; j++)
77		pos[j] += dt * (vel[j] + eta*rj[j]);
78
79	–
79		atoms[i]->setPos( pos );
80
82	–
81		if( atoms[i]->isDirectional() ){
82
83		dAtom = (DirectionalAtom *)atoms[i];
#	Line 132 \| Line 130 \| void NPTi::moveA() {
130
131		scaleFactor = exp(dt*eta);
132
133	<	if (scaleFactor > 1.1 \|\| scaleFactor < 0.9) {
133	>	if ((scaleFactor > 1.1) \|\| (scaleFactor < 0.9)) {
134		sprintf( painCave.errMsg,
135		"NPTi error: Attempting a Box scaling of more than 10 percent"
136		" check your tauBarostat, as it is probably too small!\n"
#	Line 143 \| Line 141 \| void NPTi::moveA() {
141		} else {
142		info->scaleBox(exp(dt*eta));
143		}
144	+
145		}
146
147		void NPTi::moveB( void ){

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