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root/group/trunk/OOPSE/libmdtools/StatWriter.cpp
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Comparing trunk/OOPSE/libmdtools/StatWriter.cpp (file contents):
Revision 484 by gezelter, Wed Apr 9 13:59:35 2003 UTC vs.
Revision 1212 by chrisfen, Tue Jun 1 17:15:43 2004 UTC

# Line 1 | Line 1
1 < #include <cstring>
1 > #define _LARGEFILE_SOURCE64
2 > #define _FILE_OFFSET_BITS 64
3 >
4 > #include <string.h>
5   #include <iostream>
6   #include <fstream>
7  
# Line 15 | Line 18 | StatWriter::StatWriter( SimInfo* the_entry_plug ){
18   #endif // is_mpi
19  
20      strcpy( outName, entry_plug->statusName );
21 <    
21 >    strcpy( rawName, entry_plug->rawPotName );
22 >
23      //std::cerr << "Opening " << outName << " for stat\n";
24  
25      outFile.open(outName, ios::out | ios::trunc );
# Line 28 | Line 32 | StatWriter::StatWriter( SimInfo* the_entry_plug ){
32        painCave.isFatal = 1;
33        simError();
34      }
35 <    
35 >
36      //outFile.setf( ios::scientific );
37 <    outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tenthalpy\n";
37 >    outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tconserved quantity\n";
38      
39 <
39 >    if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) {
40 >      rawFile.open(rawName, ios::out | ios::trunc );
41 >      
42 >      if( !rawFile ){
43 >        
44 >        sprintf( painCave.errMsg,
45 >                 "Could not open \"%s\" for stat output.\n",
46 >                 rawName);
47 >        painCave.isFatal = 1;
48 >        simError();
49 >      }
50 >      
51 >      rawFile << "#time(fs)\tRaw Pot\t Raw Harm\n";
52 >    }
53  
54 +    if (entry_plug->useLiquidThermInt) {
55 +      if (entry_plug->useSolidThermInt) {
56 +        sprintf( painCave.errMsg,
57 +                 "It appears that you have both solid and liquid thermodynamic\n"
58 +                 "integration activated in your .bass file. To avoid confusion,\n"
59 +                 "specify only one technique in your .bass file. Liquid-state\n"
60 +                 "thermodynamic integration will be assumed for the current\n"
61 +                 "simulation. If this is not what you desire, set useSolidThermInt\n"
62 +                 "to 'true' and useLiquidThermInt to 'false' in your .bass file.",
63 +                 rawName);
64 +        painCave.isFatal = 0;
65 +        simError();
66 +      }
67 +        
68 +      rawFile.open(rawName, ios::out | ios::trunc );
69 +      
70 +      if( !rawFile ){
71 +        
72 +        sprintf( painCave.errMsg,
73 +                 "Could not open \"%s\" for stat output.\n",
74 +                 rawName);
75 +        painCave.isFatal = 1;
76 +        simError();
77 +      }
78 +      
79 +      rawFile << "#time(fs)\tRaw Pot\n";
80 +    }
81 +
82   #ifdef IS_MPI
83    }
84  
# Line 52 | Line 97 | StatWriter::~StatWriter( ){
97   #endif // is_mpi
98  
99      outFile.close();
100 +    rawFile.close();
101      delete tStats;
102  
103   #ifdef IS_MPI
# Line 61 | Line 107 | void StatWriter::writeStat( double currentTime ){
107  
108   void StatWriter::writeStat( double currentTime ){
109  
110 <  double totE, potE, kinE, temp, press, vol, enthalpy;
110 >  double totE, potE, kinE, temp, press, vol;
111 >  double conservedQuantity;
112  
113    totE = tStats->getTotalE();
114    potE = tStats->getPotential();
# Line 69 | Line 116 | void StatWriter::writeStat( double currentTime ){
116    temp = tStats->getTemperature();
117    press = tStats->getPressure();
118    vol = tStats->getVolume();
119 <  enthalpy = tStats->getEnthalpy();
73 <
119 >  conservedQuantity = entry_plug->the_integrator->getConservedQuantity();
120   #ifdef IS_MPI
121    if(worldRank == 0 ){
122   #endif // is_mpi
# Line 84 | Line 130 | void StatWriter::writeStat( double currentTime ){
130        << temp << "\t"
131        << press << "\t"
132        << vol << "\t"
133 <      << enthalpy << "\n";
133 >      << conservedQuantity << "\n";
134  
135      outFile.flush();
136  
# Line 92 | Line 138 | void StatWriter::writeStat( double currentTime ){
138    }
139   #endif // is_mpi
140   }
141 +
142 + void StatWriter::writeRaw( double currentTime ){
143 +
144 +  double rawPot, rawHarm;
145 +
146 +  rawPot = entry_plug->vRaw;
147 +  rawHarm = entry_plug->vHarm;
148 +
149 + #ifdef IS_MPI
150 +  if(worldRank == 0 ){
151 + #endif // is_mpi
152 +
153 +    rawFile.precision(8);
154 +    rawFile
155 +      << currentTime << "\t"
156 +      << rawPot << "\t"
157 +      << rawHarm << "\n";
158 +
159 +    rawFile.flush();
160 +
161 + #ifdef IS_MPI
162 +  }
163 + #endif // is_mpi
164 + }

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