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

Comparing trunk/OOPSE/libmdtools/StatWriter.cpp (file contents):
Revision 477 by gezelter, Tue Apr 8 14:34:30 2003 UTC vs.
Revision 723 by mmeineke, Tue Aug 26 20:12:51 2003 UTC

#	Line 1 \| Line 1
1	+	#define _FILE_OFFSET_BITS 64
2	+
3		#include <cstring>
4		#include <iostream>
5		#include <fstream>
#	Line 16 \| Line 18 \| *StatWriter::StatWriter( SimInfo the_entry_plug ){**
18
19		strcpy( outName, entry_plug->statusName );
20
21	<	std::cerr << "Opening " << outName << " for stat\n";
21	>	//std::cerr << "Opening " << outName << " for stat\n";
22
23		outFile.open(outName, ios::out \| ios::trunc );
24
#	Line 30 \| Line 32 \| *StatWriter::StatWriter( SimInfo the_entry_plug ){**
32		}
33
34		//outFile.setf( ios::scientific );
35	<	outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\n";
35	>	outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tenthalpy\n";
36
37
38
#	Line 61 \| Line 63 \| void StatWriter::writeStat( double currentTime ){
63
64		void StatWriter::writeStat( double currentTime ){
65
66	<	double totE, potE, kinE, temp, press;
66	>	double totE, potE, kinE, temp, press, vol, enthalpy;
67
68		totE = tStats->getTotalE();
69		potE = tStats->getPotential();
70		kinE = tStats->getKinetic();
71		temp = tStats->getTemperature();
72		press = tStats->getPressure();
73	+	vol = tStats->getVolume();
74	+	enthalpy = tStats->getEnthalpy();
75
76		#ifdef IS_MPI
77		if(worldRank == 0 ){
#	Line 80 \| Line 84 \| void StatWriter::writeStat( double currentTime ){
84		<< potE << "\t"
85		<< kinE << "\t"
86		<< temp << "\t"
87	<	<< press << "\n";
87	>	<< press << "\t"
88	>	<< vol << "\t"
89	>	<< enthalpy << "\n";
90	>
91		outFile.flush();
92
93		#ifdef IS_MPI

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