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root/group/trunk/OOPSE/libmdtools/StatWriter.cpp
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Comparing trunk/OOPSE/libmdtools/StatWriter.cpp (file contents):
Revision 1180 by chrisfen, Thu May 20 20:24:07 2004 UTC vs.
Revision 1212 by chrisfen, Tue Jun 1 17:15:43 2004 UTC

# Line 32 | Line 32 | StatWriter::StatWriter( SimInfo* the_entry_plug ){
32        painCave.isFatal = 1;
33        simError();
34      }
35 –    
36 –    rawFile.open(rawName, ios::out | ios::trunc );
37 –    
38 –    if( !rawFile ){
39 –      
40 –      sprintf( painCave.errMsg,
41 –               "Could not open \"%s\" for stat output.\n",
42 –               rawName);
43 –      painCave.isFatal = 1;
44 –      simError();
45 –    }
35  
36      //outFile.setf( ios::scientific );
37      outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tconserved quantity\n";
38      
39 <    rawFile << "#time(fs)\tRaw Pot\t Raw Harm\n";
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  

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