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Comparing branches/development/src/nonbonded/SHAPES.cpp (file contents):
Revision 1505 by gezelter, Sun Oct 3 22:18:59 2010 UTC vs.
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #include <stdio.h>
# Line 85 | Line 86 | namespace OpenMD {
86      // add it to the map:
87      AtomTypeProperties atp = atomType->getATP();    
88  
89 <    pair<map<int,ShapeAtomType*>::iterator, bool> ret;
90 <    ret = shapesMap.insert( pair<int, ShapeAtomType*>(atp.ident, atomType));
91 <    if (ret.second == false) {
92 <      sprintf( painCave.errmsg,
93 <               "SHAPES already had a previous entry with ident %d\n",
94 <               atp.ident);
95 <      painCave.severity = OPENMD_INFO;
96 <      painCave.isFatal = 0;
97 <      simError();        
98 <    }  
99 <    
100 <    ShapesMap.insert( pair<int, ShapeAtomType*>(atp.ident, sAtomType) );
101 <    
102 <  } else if (atomType->isLennardJones()) {
103 <      d1 = getLJSigma(atomType) / sqrt(2.0);
104 <      e1 = getLJEpsilon(atomType);
89 >    if (atomType->isShape() ) {
90 >      pair<map<int,ShapeAtomType*>::iterator, bool> ret;
91 >      ret = ShapesMap.insert( pair<int, ShapeAtomType*>(atp.ident, atomType));
92 >      if (ret.second == false) {
93 >        sprintf( painCave.errMsg,
94 >                 "SHAPES already had a previous entry with ident %d\n",
95 >                 atp.ident);
96 >        painCave.severity = OPENMD_INFO;
97 >        painCave.isFatal = 0;
98 >        simError();        
99 >      }  
100 >      
101 >      ShapesMap.insert( pair<int, ShapeAtomType*>(atp.ident, static_cast<ShapeAtomType*>(atomType)) );
102 >      
103 >    } else if (atomType->isLennardJones()) {
104 >      RealType d1 = getLJSigma(atomType) / sqrt(2.0);
105 >      RealType e1 = getLJEpsilon(atomType);
106      } else {
107        sprintf( painCave.errMsg,
108                 "SHAPES::addType was passed an atomType (%s) that does not\n"

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