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root/OpenMD/trunk/src/applications/hydrodynamics/ShapeBuilder.cpp
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Comparing trunk/src/applications/hydrodynamics/ShapeBuilder.cpp (file contents):
Revision 944 by gezelter, Tue Apr 25 02:06:12 2006 UTC vs.
Revision 1208 by xsun, Wed Jan 16 20:19:28 2008 UTC

# Line 39 | Line 39
39   * such damages.
40   */
41   #include "applications/hydrodynamics/ShapeBuilder.hpp"
42 < #include "applications/hydrodynamics/Spheric.hpp"
43 < #include "applications/hydrodynamics/Ellipsoid.hpp"
42 > #include "hydrodynamics/Sphere.hpp"
43 > #include "hydrodynamics/Ellipsoid.hpp"
44   #include "applications/hydrodynamics/CompositeShape.hpp"
45   namespace oopse {
46    
# Line 66 | Line 66 | namespace oopse {
66          
67          if (ljData != NULL) {
68            LJParam ljParam = ljData->getData();
69 <          currShape = new Spheric(atom->getPos(), ljParam.sigma/2.0);
69 >          currShape = new Sphere(atom->getPos(), ljParam.sigma/2.0);
70          } else {
71            sprintf( painCave.errMsg,
72                     "Can not cast GenericData to LJParam\n");
# Line 75 | Line 75 | namespace oopse {
75            simError();          
76          }      
77        }
78 <    } else if (atomType->isEAM()) {
79 <      GenericData* data = atomType->getPropertyByName("EAM");
80 <      if (data != NULL) {
81 <        EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data);
82 <        
83 <        if (eamData != NULL) {
84 <          EAMParam eamParam = eamData->getData();
85 <          currShape = new Spheric(atom->getPos(), eamParam.rcut);
86 <        } else {
87 <          sprintf( painCave.errMsg,
88 <                   "Can not cast GenericData to EAMParam\n");
89 <          painCave.severity = OOPSE_ERROR;
90 <          painCave.isFatal = 1;
91 <          simError();          
92 <        }      
78 >    } else {
79 >      int obanum = etab.GetAtomicNum((atom->getType()).c_str());
80 >      if (obanum != 0) {
81 >        currShape = new Sphere(atom->getPos(), etab.GetVdwRad(obanum));
82 >      } else {
83 >        sprintf( painCave.errMsg,
84 >                 "Could not find atom type in default element.txt\n");
85 >        painCave.severity = OOPSE_ERROR;
86 >        painCave.isFatal = 1;
87 >        simError();          
88        }
89 <    }    
89 >    }
90      return currShape;
91    }
92    
# Line 107 | Line 102 | namespace oopse {
102          
103          if (gayBerneData != NULL) {  
104            GayBerneParam gayBerneParam = gayBerneData->getData();
105 <          currShape = new Ellipsoid(datom->getPos(), gayBerneParam.GB_sigma/2.0, gayBerneParam.GB_l2b_ratio*gayBerneParam.GB_sigma/2.0, datom->getA());
105 >          currShape = new Ellipsoid(datom->getPos(), gayBerneParam.GB_l/2.0,
106 >                                    gayBerneParam.GB_d/2.0, datom->getA());
107          } else {
108            sprintf( painCave.errMsg,
109                     "Can not cast GenericData to GayBerneParam\n");
# Line 128 | Line 124 | namespace oopse {
124          
125          if (ljData != NULL) {
126            LJParam ljParam = ljData->getData();
127 <          currShape = new Spheric(datom->getPos(), ljParam.sigma/2.0);
127 >          currShape = new Sphere(datom->getPos(), ljParam.sigma/2.0);
128          } else {
129            sprintf( painCave.errMsg,
130                     "Can not cast GenericData to LJParam\n");
# Line 136 | Line 132 | namespace oopse {
132            painCave.isFatal = 1;
133            simError();          
134          }      
135 <      } else if (atomType->isEAM()) {
136 <        GenericData* data = atomType->getPropertyByName("EAM");
137 <        if (data != NULL) {
138 <          EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data);          
139 <          if (eamData != NULL) {
140 <            EAMParam eamParam = eamData->getData();
141 <            currShape = new Spheric(datom->getPos(), eamParam.rcut);
142 <          } else {
143 <            sprintf( painCave.errMsg,
144 <                     "Can not cast GenericData to EAMParam\n");
149 <            painCave.severity = OOPSE_ERROR;
150 <            painCave.isFatal = 1;
151 <            simError();          
152 <          }      
135 >      } else {
136 >        int obanum = etab.GetAtomicNum((datom->getType()).c_str());
137 >        if (obanum != 0) {
138 >          currShape = new Sphere(datom->getPos(), etab.GetVdwRad(obanum));
139 >        } else {
140 >          sprintf( painCave.errMsg,
141 >                   "Could not find atom type in default element.txt\n");
142 >          painCave.severity = OOPSE_ERROR;
143 >          painCave.isFatal = 1;
144 >          simError();          
145          }
146 <      }
146 >      }      
147      }
148      return currShape;
149    }

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