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

Comparing trunk/OOPSE/libmdtools/NPTim.cpp (file contents):
Revision 645 by tim, Tue Jul 22 19:54:52 2003 UTC vs.
Revision 763 by tim, Mon Sep 15 16:52:02 2003 UTC

#	Line 29 \| Line 29 \| *template<typename T> NPTim<T>::NPTim ( SimInfo theInf**
29		{
30		chi = 0.0;
31		eta = 0.0;
32	+	integralOfChidt = 0.0;
33		have_tau_thermostat = 0;
34		have_tau_barostat = 0;
35		have_target_temp = 0;
#	Line 219 \| Line 220 \| template<typename T> void NPTim<T>::moveB( void ){
220		}
221		}
222
223	+	template<typename T> void NPTim<T>::resetIntegrator() {
224	+	chi = 0.0;
225	+	eta = 0.0;
226	+	}
227	+
228		template<typename T> int NPTim<T>::readyCheck() {
229	+
230	+	//check parent's readyCheck() first
231	+	if (T::readyCheck() == -1)
232	+	return -1;
233
234		// First check to see if we have a target temperature.
235		// Not having one is fatal.
#	Line 271 \| Line 281 \| template<typename T> int NPTim<T>::readyCheck() {
281		NkBT = (double)info->ndf * kB * targetTemp;
282
283		return 1;
284	+	}
285	+
286	+	template<typename T> double NPTim<T>::getConservedQuantity(void){
287	+
288	+	double conservedQuantity;
289	+	double tb2;
290	+	double eta2;
291	+
292	+
293	+	//HNVE
294	+	conservedQuantity = tStats->getTotalE();
295	+
296	+	//HNVT
297	+	conservedQuantity += (info->getNDF() * kB * targetTemp *
298	+	(integralOfChidt + tauThermostat * tauThermostat * chi * chi /2))/ eConvert ;
299	+
300	+	//HNPT
301	+	tb2 = tauBarostat *tauBarostat;
302	+	eta2 = eta * eta;
303	+
304	+	conservedQuantity += (targetPressure * tStats->getVolume() / p_convert +
305	+	3NkBT/2 tb2 * eta2) / eConvert;
306	+
307	+	return conservedQuantity;
308		}

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