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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 908 by tim, Mon Mar 20 19:12:14 2006 UTC vs.
Revision 981 by gezelter, Mon Jun 5 18:24:45 2006 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 <
47 < Shape* ShapeBuilder::createShape(StuntDouble* sd) {
46 >  
47 >  Shape* ShapeBuilder::createShape(StuntDouble* sd) {
48      Shape* currShape = NULL;
49 <            if (sd->isDirectionalAtom()) {
50 <              currShape = internalCreateShape(static_cast<DirectionalAtom*>(sd));
51 <            } else if (sd->isAtom()) {
52 <                currShape = internalCreateShape(static_cast<Atom*>(sd));
53 <            } else if (sd->isRigidBody()) {
54 <                currShape = internalCreateShape(static_cast<RigidBody*>(sd));
55 <            }
56 <            
57 <
58 <        
59 <        return currShape;
60 <
61 < }
62 <
63 < Shape* ShapeBuilder::internalCreateShape(Atom* atom) {
49 >    if (sd->isDirectionalAtom()) {
50 >      currShape = internalCreateShape(static_cast<DirectionalAtom*>(sd));
51 >    } else if (sd->isAtom()) {
52 >      currShape = internalCreateShape(static_cast<Atom*>(sd));
53 >    } else if (sd->isRigidBody()) {
54 >      currShape = internalCreateShape(static_cast<RigidBody*>(sd));
55 >    }      
56 >    return currShape;  
57 >  }
58 >  
59 >  Shape* ShapeBuilder::internalCreateShape(Atom* atom) {
60      AtomType* atomType = atom->getAtomType();
61      Shape* currShape = NULL;
62      if (atomType->isLennardJones()){
63 <        GenericData* data = atomType->getPropertyByName("LennardJones");
64 <        if (data != NULL) {
65 <            LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data);
66 <
67 <            if (ljData != NULL) {
68 <                LJParam ljParam = ljData->getData();
69 <                currShape = new Spheric(atom->getPos(), ljParam.sigma/2.0);
63 >      GenericData* data = atomType->getPropertyByName("LennardJones");
64 >      if (data != NULL) {
65 >        LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data);
66 >        
67 >        if (ljData != NULL) {
68 >          LJParam ljParam = ljData->getData();
69 >          currShape = new Sphere(atom->getPos(), ljParam.sigma/2.0);
70          } else {
71 <            sprintf( painCave.errMsg,
72 <            "Can not cast GenericData to LJParam\n");
73 <            painCave.severity = OOPSE_ERROR;
74 <            painCave.isFatal = 1;
75 <            simError();          
76 <            }      
77 <        }
78 <
71 >          sprintf( painCave.errMsg,
72 >                   "Can not cast GenericData to LJParam\n");
73 >          painCave.severity = OOPSE_ERROR;
74 >          painCave.isFatal = 1;
75 >          simError();          
76 >        }      
77 >      }
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      }
84 –
90      return currShape;
91 < }
92 <
93 < Shape* ShapeBuilder::internalCreateShape(DirectionalAtom* datom) {
91 >  }
92 >  
93 >  Shape* ShapeBuilder::internalCreateShape(DirectionalAtom* datom) {
94      AtomType* atomType = datom->getAtomType();
95      Shape* currShape = NULL;
96      if (atomType->isGayBerne()) {
97 <        DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType);
98 <
99 <        GenericData* data = dAtomType->getPropertyByName("GayBerne");
100 <        if (data != NULL) {
101 <            GayBerneParamGenericData* gayBerneData = dynamic_cast<GayBerneParamGenericData*>(data);
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());
101 <            } else {
102 <                sprintf( painCave.errMsg,
103 <                       "Can not cast GenericData to GayBerneParam\n");
104 <                painCave.severity = OOPSE_ERROR;
105 <                painCave.isFatal = 1;
106 <                simError();  
107 <            }
97 >      DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType);
98 >      
99 >      GenericData* data = dAtomType->getPropertyByName("GayBerne");
100 >      if (data != NULL) {
101 >        GayBerneParamGenericData* gayBerneData = dynamic_cast<GayBerneParamGenericData*>(data);
102 >        
103 >        if (gayBerneData != NULL) {  
104 >          GayBerneParam gayBerneParam = gayBerneData->getData();
105 >          currShape = new Ellipsoid(datom->getPos(), gayBerneParam.GB_d/2.0, gayBerneParam.GB_l/2.0, datom->getA());
106          } else {
107 <          sprintf( painCave.errMsg, "Can not find Parameters for GayBerne\n");
108 <          painCave.severity = OOPSE_ERROR;
109 <          painCave.isFatal = 1;
110 <          simError();    
111 <        }            
107 >          sprintf( painCave.errMsg,
108 >                   "Can not cast GenericData to GayBerneParam\n");
109 >          painCave.severity = OOPSE_ERROR;
110 >          painCave.isFatal = 1;
111 >          simError();  
112 >        }
113 >      } else {
114 >        sprintf( painCave.errMsg, "Can not find Parameters for GayBerne\n");
115 >        painCave.severity = OOPSE_ERROR;
116 >        painCave.isFatal = 1;
117 >        simError();    
118 >      }            
119 >    } else if (atomType->isLennardJones()) {
120 >      GenericData* data = atomType->getPropertyByName("LennardJones");
121 >      if (data != NULL) {
122 >        LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data);
123 >        
124 >        if (ljData != NULL) {
125 >          LJParam ljParam = ljData->getData();
126 >          currShape = new Sphere(datom->getPos(), ljParam.sigma/2.0);
127 >        } else {
128 >          sprintf( painCave.errMsg,
129 >                   "Can not cast GenericData to LJParam\n");
130 >          painCave.severity = OOPSE_ERROR;
131 >          painCave.isFatal = 1;
132 >          simError();          
133 >        }      
134 >      } else {
135 >        int obanum = etab.GetAtomicNum((datom->getType()).c_str());
136 >        if (obanum != 0) {
137 >          currShape = new Sphere(datom->getPos(), etab.GetVdwRad(obanum));
138 >        } else {
139 >          sprintf( painCave.errMsg,
140 >                   "Could not find atom type in default element.txt\n");
141 >          painCave.severity = OOPSE_ERROR;
142 >          painCave.isFatal = 1;
143 >          simError();          
144 >        }
145 >      }      
146      }
147      return currShape;
148 < }
117 < Shape* ShapeBuilder::internalCreateShape(RigidBody* rb) {
148 >  }
149  
150 <        std::vector<Atom*>::iterator ai;
151 <        CompositeShape* compositeShape = new CompositeShape;
152 <        Atom* atom;
153 <        for (atom = rb->beginAtom(ai); atom != NULL; atom = rb->nextAtom(ai)) {
154 <            Shape* currShape = NULL;
155 <            if (atom->isDirectionalAtom()){
156 <                currShape = internalCreateShape(static_cast<DirectionalAtom*>(atom));
157 <            }else if (atom->isAtom()){
158 <                currShape =  internalCreateShape(static_cast<Atom*>(atom));
159 <            }
160 <            if (currShape != NULL)
161 <                compositeShape->addShape(currShape);
162 <        }
163 <
164 <        return compositeShape;
150 >  Shape* ShapeBuilder::internalCreateShape(RigidBody* rb) {
151 >    
152 >    std::vector<Atom*>::iterator ai;
153 >    CompositeShape* compositeShape = new CompositeShape;
154 >    Atom* atom;
155 >    for (atom = rb->beginAtom(ai); atom != NULL; atom = rb->nextAtom(ai)) {
156 >      Shape* currShape = NULL;
157 >      if (atom->isDirectionalAtom()){
158 >        currShape = internalCreateShape(static_cast<DirectionalAtom*>(atom));
159 >      }else if (atom->isAtom()){
160 >        currShape =  internalCreateShape(static_cast<Atom*>(atom));
161 >      }
162 >      if (currShape != NULL)
163 >        compositeShape->addShape(currShape);
164 >    }
165 >    
166 >    return compositeShape;
167 >  }  
168   }
135 –
136 – }

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