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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 1104 by gezelter, Fri Dec 29 21:43:18 2006 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      //prepare fortran Hmat
61 <    double fortranHmat[9];
62 <    double fortranInvHmat[9];
61 >    RealType fortranHmat[9];
62 >    RealType fortranInvHmat[9];
63      hmat_.getArray(fortranHmat);
64      invHmat_.getArray(fortranInvHmat);
65  
66      //determine whether the box is orthoTolerance or not
67      int oldOrthoRhombic = orthoRhombic_;
68      
69 <    double smallDiag = fabs(hmat_(0, 0));
69 >    RealType smallDiag = fabs(hmat_(0, 0));
70      if(smallDiag > fabs(hmat_(1, 1))) smallDiag = fabs(hmat_(1, 1));
71      if(smallDiag > fabs(hmat_(2, 2))) smallDiag = fabs(hmat_(2, 2));    
72 <    double tol = smallDiag * orthoTolerance;
72 >    RealType tol = smallDiag * orthoTolerance_;
73  
74      orthoRhombic_ = 1;
75  
# Line 91 | Line 90 | namespace oopse {
90          sprintf( painCave.errMsg,
91                   "OOPSE is switching from the default Non-Orthorhombic\n"
92                   "\tto the faster Orthorhombic periodic boundary computations.\n"
93 <                 "\tThis is usually a good thing, but if you wan't the\n"
93 >                 "\tThis is usually a good thing, but if you want the\n"
94                   "\tNon-Orthorhombic computations, make the orthoBoxTolerance\n"
95                   "\tvariable ( currently set to %G ) smaller.\n",
96 <                 orthoTolerance);
96 >                 orthoTolerance_);
97          painCave.severity = OOPSE_INFO;
98          simError();
99        }
# Line 103 | Line 102 | namespace oopse {
102                   "OOPSE is switching from the faster Orthorhombic to the more\n"
103                   "\tflexible Non-Orthorhombic periodic boundary computations.\n"
104                   "\tThis is usually because the box has deformed under\n"
105 <                 "\tNPTf integration. If you wan't to live on the edge with\n"
105 >                 "\tNPTf integration. If you want to live on the edge with\n"
106                   "\tthe Orthorhombic computations, make the orthoBoxTolerance\n"
107                   "\tvariable ( currently set to %G ) larger.\n",
108 <                 orthoTolerance);
108 >                 orthoTolerance_);
109          painCave.severity = OOPSE_WARNING;
110          simError();
111        }
# Line 156 | Line 155 | namespace oopse {
155  
156    }
157  
158 +  Vector3d Snapshot::getCOM() {
159 +    if( !hasCOM_ ) {
160 +      sprintf( painCave.errMsg, "COM was requested before COM was computed!\n");
161 +      painCave.severity = OOPSE_ERROR;
162 +      simError();
163 +    }
164 +    return COM_;
165 +  }
166 +  
167 +  Vector3d Snapshot::getCOMvel() {
168 +    if( !hasCOM_ ) {
169 +      sprintf( painCave.errMsg, "COMvel was requested before COM was computed!\n");
170 +      painCave.severity = OOPSE_ERROR;
171 +      simError();
172 +    }
173 +    return COMvel_;
174 +  }
175 +  
176 +  Vector3d Snapshot::getCOMw() {
177 +    if( !hasCOM_ ) {
178 +      sprintf( painCave.errMsg, "COMw was requested before COM was computed!\n");
179 +      painCave.severity = OOPSE_ERROR;
180 +      simError();
181 +    }
182 +    return COMw_;
183 +  }
184 +
185   }
186    

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