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root/OpenMD/trunk/src/brains/Snapshot.cpp
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Comparing trunk/src/brains/Snapshot.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1112 by chuckv, Wed Jan 3 20:47:00 2007 UTC

# Line 54 | Line 54 | namespace oopse {
54   namespace oopse {
55  
56    void  Snapshot::setHmat(const Mat3x3d& m) {
57 –    const double orthoTolerance = NumericConstant::epsilon;
57      hmat_ = m;
58      invHmat_ = hmat_.inverse();
59      
60 +
61      //prepare fortran Hmat
62 <    double fortranHmat[9];
63 <    double fortranInvHmat[9];
62 >    RealType fortranHmat[9];
63 >    RealType fortranInvHmat[9];
64      hmat_.getArray(fortranHmat);
65      invHmat_.getArray(fortranInvHmat);
66  
67      //determine whether the box is orthoTolerance or not
68      int oldOrthoRhombic = orthoRhombic_;
69      
70 <    double smallDiag = fabs(hmat_(0, 0));
70 >    RealType smallDiag = fabs(hmat_(0, 0));
71      if(smallDiag > fabs(hmat_(1, 1))) smallDiag = fabs(hmat_(1, 1));
72      if(smallDiag > fabs(hmat_(2, 2))) smallDiag = fabs(hmat_(2, 2));    
73 <    double tol = smallDiag * orthoTolerance;
73 >    RealType tol = smallDiag * orthoTolerance_;
74  
75      orthoRhombic_ = 1;
76  
# Line 91 | Line 91 | namespace oopse {
91          sprintf( painCave.errMsg,
92                   "OOPSE is switching from the default Non-Orthorhombic\n"
93                   "\tto the faster Orthorhombic periodic boundary computations.\n"
94 <                 "\tThis is usually a good thing, but if you wan't the\n"
94 >                 "\tThis is usually a good thing, but if you want the\n"
95                   "\tNon-Orthorhombic computations, make the orthoBoxTolerance\n"
96                   "\tvariable ( currently set to %G ) smaller.\n",
97 <                 orthoTolerance);
97 >                 orthoTolerance_);
98          painCave.severity = OOPSE_INFO;
99          simError();
100        }
# Line 103 | Line 103 | namespace oopse {
103                   "OOPSE is switching from the faster Orthorhombic to the more\n"
104                   "\tflexible Non-Orthorhombic periodic boundary computations.\n"
105                   "\tThis is usually because the box has deformed under\n"
106 <                 "\tNPTf integration. If you wan't to live on the edge with\n"
106 >                 "\tNPTf integration. If you want to live on the edge with\n"
107                   "\tthe Orthorhombic computations, make the orthoBoxTolerance\n"
108                   "\tvariable ( currently set to %G ) larger.\n",
109 <                 orthoTolerance);
109 >                 orthoTolerance_);
110          painCave.severity = OOPSE_WARNING;
111          simError();
112        }
# Line 156 | Line 156 | namespace oopse {
156  
157    }
158  
159 +  Vector3d Snapshot::getCOM() {
160 +    if( !hasCOM_ ) {
161 +      sprintf( painCave.errMsg, "COM was requested before COM was computed!\n");
162 +      painCave.severity = OOPSE_ERROR;
163 +      simError();
164 +    }
165 +    return COM_;
166 +  }
167 +  
168 +  Vector3d Snapshot::getCOMvel() {
169 +    if( !hasCOM_ ) {
170 +      sprintf( painCave.errMsg, "COMvel was requested before COM was computed!\n");
171 +      painCave.severity = OOPSE_ERROR;
172 +      simError();
173 +    }
174 +    return COMvel_;
175 +  }
176 +  
177 +  Vector3d Snapshot::getCOMw() {
178 +    if( !hasCOM_ ) {
179 +      sprintf( painCave.errMsg, "COMw was requested before COM was computed!\n");
180 +      painCave.severity = OOPSE_ERROR;
181 +      simError();
182 +    }
183 +    return COMw_;
184 +  }
185 +
186   }
187    

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