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root/OpenMD/trunk/src/brains/Snapshot.cpp
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Comparing trunk/src/brains/Snapshot.cpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 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 RealType orthoTolerance = NumericConstant::epsilon;
57      hmat_ = m;
58      invHmat_ = hmat_.inverse();
59      
# Line 70 | Line 69 | namespace oopse {
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 <    RealType tol = smallDiag * orthoTolerance;
72 >    RealType tol = smallDiag * orthoTolerance_;
73  
74      orthoRhombic_ = 1;
75  
# Line 94 | Line 93 | namespace oopse {
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 106 | Line 105 | namespace oopse {
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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