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

Comparing trunk/OOPSE/libmdtools/NPTf.cpp (file contents):
Revision 746 by mmeineke, Thu Sep 4 21:48:35 2003 UTC vs.
Revision 763 by tim, Mon Sep 15 16:52:02 2003 UTC

#	Line 25 \| Line 25 \| *template<typename T> NPTf<T>::NPTf ( SimInfo theInfo,**
25		{
26		int i, j;
27		chi = 0.0;
28	+	integralOfChidt = 0.0;
29
30		for(i = 0; i < 3; i++)
31		for (j = 0; j < 3; j++)
#	Line 72 \| Line 73 \| template<typename T> void NPTf<T>::moveA() {
73		(press[i][j] - targetPressure/p_convert) / (NkBT*tb2);
74
75		vScale[i][j] = eta[i][j] + chi;
76	<
76	>
77		} else {
78
79		eta[i][j] += dt2 * instaVol * press[i][j] / (NkBT*tb2);
#	Line 189 \| Line 190 \| template<typename T> void NPTf<T>::moveA() {
190		if (i != j)
191		if (fabs(scaleMat[i][j]) > offDiagMax)
192		offDiagMax = fabs(scaleMat[i][j]);
192	–
193		}
194
195		if (scaleMat[i][i] > bigScale) bigScale = scaleMat[i][i];
#	Line 378 \| Line 378 \| template<typename T> int NPTf<T>::readyCheck() {
378
379		return 1;
380		}
381	+
382	+	template<typename T> double NPTf<T>::getConservedQuantity(void){
383	+
384	+	double conservedQuantity;
385	+	double tb2;
386	+	double eta2[3][3];
387	+	double trEta;
388	+
389	+	//HNVE
390	+	conservedQuantity = tStats->getTotalE();
391	+
392	+	//HNVT
393	+	conservedQuantity += (info->getNDF() * kB * targetTemp *
394	+	(integralOfChidt + tauThermostat * tauThermostat * chi * chi /2)) / eConvert;
395	+
396	+	//HNPT
397	+	tb2 = tauBarostat *tauBarostat;
398	+
399	+	trEta = info->matTrace3(eta);
400	+
401	+	conservedQuantity += (targetPressure * tStats->getVolume() / p_convert +
402	+	3NkBT/2 tb2 * trEta * trEta) / eConvert;
403	+
404	+	return conservedQuantity;
405	+	}

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines