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root/OpenMD/trunk/src/integrators/LDForceManager.cpp
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Comparing trunk/src/integrators/LDForceManager.cpp (file contents):
Revision 906 by tim, Fri Mar 17 23:20:35 2006 UTC vs.
Revision 909 by tim, Tue Mar 21 00:26:55 2006 UTC

# Line 50 | Line 50 | namespace oopse {
50      if (simParams->haveHydroPropFile()) {
51          hydroPropMap = parseFrictionFile(simParams->getHydroPropFile());
52      } else {
53 <        //error
53 >                sprintf( painCave.errMsg,
54 >                       "HydroPropFile keyword must be set if Lagevin Dynamics is used\n");
55 >                painCave.severity = OOPSE_ERROR;
56 >                painCave.isFatal = 1;
57 >                simError();  
58      }
59  
60      SimInfo::MoleculeIterator i;
# Line 64 | Line 68 | namespace oopse {
68              if (iter != hydroPropMap.end()) {
69                  hydroProps_.push_back(iter->second);
70              } else {
71 <                //error
71 >                sprintf( painCave.errMsg,
72 >                       "Can not find resistance tensor for atom [%s]\n", integrableObject->getType().c_str());
73 >                painCave.severity = OOPSE_ERROR;
74 >                painCave.isFatal = 1;
75 >                simError();  
76              }
77              
78             }
# Line 80 | Line 88 | namespace oopse {
88  
89      const unsigned int BufferSize = 65535;
90      char buffer[BufferSize];  
83 –    Mat3x3d Ddtt;
84 –    Mat3x3d Ddtr;
85 –    Mat3x3d Ddrr;
91      while (ifs.getline(buffer, BufferSize)) {
92          StringTokenizer tokenizer(buffer);
93          HydroProp currProp;
# Line 91 | Line 96 | namespace oopse {
96              currProp.cor[0] = tokenizer.nextTokenAsDouble();
97              currProp.cor[1] = tokenizer.nextTokenAsDouble();
98              currProp.cor[2] = tokenizer.nextTokenAsDouble();
99 <
95 <
96 <            Ddtt(0,0) = tokenizer.nextTokenAsDouble();
97 <            Ddtt(0,1) = tokenizer.nextTokenAsDouble();
98 <            Ddtt(0,2) = tokenizer.nextTokenAsDouble();
99 <            Ddtt(1,0) = tokenizer.nextTokenAsDouble();
100 <            Ddtt(1,1) = tokenizer.nextTokenAsDouble();
101 <            Ddtt(1,2) = tokenizer.nextTokenAsDouble();
102 <            Ddtt(2,0) = tokenizer.nextTokenAsDouble();
103 <            Ddtt(2,1) = tokenizer.nextTokenAsDouble();
104 <            Ddtt(2,2) = tokenizer.nextTokenAsDouble();
105 <
106 <            Ddtr(0,0) = tokenizer.nextTokenAsDouble();
107 <            Ddtr(0,1) = tokenizer.nextTokenAsDouble();
108 <            Ddtr(0,2) = tokenizer.nextTokenAsDouble();
109 <            Ddtr(1,0) = tokenizer.nextTokenAsDouble();
110 <            Ddtr(1,1) = tokenizer.nextTokenAsDouble();
111 <            Ddtr(1,2) = tokenizer.nextTokenAsDouble();
112 <            Ddtr(2,0) = tokenizer.nextTokenAsDouble();
113 <            Ddtr(2,1) = tokenizer.nextTokenAsDouble();
114 <            Ddtr(2,2) = tokenizer.nextTokenAsDouble();
115 <
116 <            Ddrr(0,0) = tokenizer.nextTokenAsDouble();
117 <            Ddrr(0,1) = tokenizer.nextTokenAsDouble();
118 <            Ddrr(0,2) = tokenizer.nextTokenAsDouble();
119 <            Ddrr(1,0) = tokenizer.nextTokenAsDouble();
120 <            Ddrr(1,1) = tokenizer.nextTokenAsDouble();
121 <            Ddrr(1,2) = tokenizer.nextTokenAsDouble();
122 <            Ddrr(2,0) = tokenizer.nextTokenAsDouble();
123 <            Ddrr(2,1) = tokenizer.nextTokenAsDouble();
124 <            Ddrr(2,2) = tokenizer.nextTokenAsDouble();                
125 <
99 >            
100              currProp.Xirtt(0,0) = tokenizer.nextTokenAsDouble();
101              currProp.Xirtt(0,1) = tokenizer.nextTokenAsDouble();
102              currProp.Xirtt(0,2) = tokenizer.nextTokenAsDouble();

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