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root/OpenMD/branches/development/src/applications/hydrodynamics/ShapeBuilder.cpp
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Comparing branches/development/src/applications/hydrodynamics/ShapeBuilder.cpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC

# Line 43 | Line 43
43   #include "hydrodynamics/Sphere.hpp"
44   #include "hydrodynamics/Ellipsoid.hpp"
45   #include "applications/hydrodynamics/CompositeShape.hpp"
46 + #include "types/LennardJonesAdapter.hpp"
47 + #include "types/GayBerneAdapter.hpp"
48 +
49   namespace OpenMD {
50    
51    Shape* ShapeBuilder::createShape(StuntDouble* sd) {
# Line 60 | Line 63 | namespace OpenMD {
63    Shape* ShapeBuilder::internalCreateShape(Atom* atom) {
64      AtomType* atomType = atom->getAtomType();
65      Shape* currShape = NULL;
66 <    if (atomType->isLennardJones()){
67 <      GenericData* data = atomType->getPropertyByName("LennardJones");
68 <      if (data != NULL) {
66 <        LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data);
67 <        
68 <        if (ljData != NULL) {
69 <          LJParam ljParam = ljData->getData();
70 <          currShape = new Sphere(atom->getPos(), ljParam.sigma/2.0);
71 <        } else {
72 <          sprintf( painCave.errMsg,
73 <                   "Can not cast GenericData to LJParam\n");
74 <          painCave.severity = OPENMD_ERROR;
75 <          painCave.isFatal = 1;
76 <          simError();          
77 <        }      
78 <      }
66 >    LennardJonesAdapter lja = LennardJonesAdapter(atomType);
67 >    if (lja.isLennardJones()){      
68 >      currShape = new Sphere(atom->getPos(), lja.getSigma()/2.0);
69      } else {
70        int obanum = etab.GetAtomicNum((atom->getType()).c_str());
71        if (obanum != 0) {
# Line 94 | Line 84 | namespace OpenMD {
84    Shape* ShapeBuilder::internalCreateShape(DirectionalAtom* datom) {
85      AtomType* atomType = datom->getAtomType();
86      Shape* currShape = NULL;
87 <    if (atomType->isGayBerne()) {
88 <      DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType);
89 <      
90 <      GenericData* data = dAtomType->getPropertyByName("GayBerne");
91 <      if (data != NULL) {
92 <        GayBerneParamGenericData* gayBerneData = dynamic_cast<GayBerneParamGenericData*>(data);
93 <        
94 <        if (gayBerneData != NULL) {  
95 <          GayBerneParam gayBerneParam = gayBerneData->getData();
96 <          currShape = new Ellipsoid(datom->getPos(), gayBerneParam.GB_l/2.0,
97 <                                    gayBerneParam.GB_d/2.0, datom->getA());
108 <        } else {
109 <          sprintf( painCave.errMsg,
110 <                   "Can not cast GenericData to GayBerneParam\n");
111 <          painCave.severity = OPENMD_ERROR;
112 <          painCave.isFatal = 1;
113 <          simError();  
114 <        }
87 >    LennardJonesAdapter lja = LennardJonesAdapter(atomType);
88 >    GayBerneAdapter gba = GayBerneAdapter(atomType);
89 >    if (gba.isGayBerne()) {
90 >      currShape = new Ellipsoid(datom->getPos(), gba.getL()/2.0,
91 >                                gba.getD()/2.0, datom->getA());
92 >    } else if (lja.isLennardJones()) {
93 >      currShape = new Sphere(datom->getPos(), lja.getSigma()/2.0);
94 >    } else {
95 >      int obanum = etab.GetAtomicNum((datom->getType()).c_str());
96 >      if (obanum != 0) {
97 >        currShape = new Sphere(datom->getPos(), etab.GetVdwRad(obanum));
98        } else {
99 <        sprintf( painCave.errMsg, "Can not find Parameters for GayBerne\n");
99 >        sprintf( painCave.errMsg,
100 >                 "Could not find atom type in default element.txt\n");
101          painCave.severity = OPENMD_ERROR;
102          painCave.isFatal = 1;
103 <        simError();    
104 <      }            
105 <    } else if (atomType->isLennardJones()) {
122 <      GenericData* data = atomType->getPropertyByName("LennardJones");
123 <      if (data != NULL) {
124 <        LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data);
125 <        
126 <        if (ljData != NULL) {
127 <          LJParam ljParam = ljData->getData();
128 <          currShape = new Sphere(datom->getPos(), ljParam.sigma/2.0);
129 <        } else {
130 <          sprintf( painCave.errMsg,
131 <                   "Can not cast GenericData to LJParam\n");
132 <          painCave.severity = OPENMD_ERROR;
133 <          painCave.isFatal = 1;
134 <          simError();          
135 <        }      
136 <      } else {
137 <        int obanum = etab.GetAtomicNum((datom->getType()).c_str());
138 <        if (obanum != 0) {
139 <          currShape = new Sphere(datom->getPos(), etab.GetVdwRad(obanum));
140 <        } else {
141 <          sprintf( painCave.errMsg,
142 <                   "Could not find atom type in default element.txt\n");
143 <          painCave.severity = OPENMD_ERROR;
144 <          painCave.isFatal = 1;
145 <          simError();          
146 <        }
147 <      }      
148 <    }
103 >        simError();          
104 >      }
105 >    }        
106      return currShape;
107    }
108  

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