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Comparing trunk/OOPSE-3.0/src/types/AtomType.hpp (file contents):
Revision 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 2220 by chrisfen, Thu May 5 14:47:35 2005 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 52 | Line 52 | namespace oopse {
52   #include "UseTheForce/DarkSide/atype_interface.h"
53  
54   namespace oopse {
55 <    /**
56 <     * @class AtomType
57 <     * AtomType is what OOPSE looks to for unchanging data about an atom.
58 <     * Things that belong to AtomType are universal properties (i.e. does
59 <     * this atom have a Charge?  What is it's mass_?)  Dynamic properties of
60 <     * an atom are not intended to be properties of an atom type
61 <     */
62 <    class AtomType {
63 <        public:
55 >  /**
56 >   * @class AtomType
57 >   * AtomType is what OOPSE looks to for unchanging data about an atom.
58 >   * Things that belong to AtomType are universal properties (i.e. does
59 >   * this atom have a Charge?  What is it's mass_?)  Dynamic properties of
60 >   * an atom are not intended to be properties of an atom type
61 >   */
62 >  class AtomType {
63 >  public:
64  
65 <            AtomType();
65 >    AtomType();
66  
67 <            virtual ~AtomType() { } ;
67 >    virtual ~AtomType() { } ;
68  
69 <            virtual void complete();
69 >    virtual void complete();
70  
71 <            /**
72 <             * Finishes off the AtomType by communicating the logical portions of the
73 <             * structure to the Fortran atype module
74 <             */
75 <            void makeFortranAtomType();
71 >    /**
72 >     * Finishes off the AtomType by communicating the logical portions of the
73 >     * structure to the Fortran atype module
74 >     */
75 >    void makeFortranAtomType();
76              
77 <            void setMass(double m) {
78 <                mass_ = m;
79 <            }
77 >    void setMass(double m) {
78 >      mass_ = m;
79 >    }
80  
81 <            double getMass(void) {
82 <                return mass_;
83 <            }
81 >    double getMass(void) {
82 >      return mass_;
83 >    }
84  
85 <            void setIdent(int id) {
86 <                atp.ident = id;
87 <            }
85 >    void setIdent(int id) {
86 >      atp.ident = id;
87 >    }
88  
89 <            int getIdent() {
90 <                return atp.ident;
91 <            }
89 >    int getIdent() {
90 >      return atp.ident;
91 >    }
92  
93 <            void setName(const std::string&name) {
94 <                name_ = name;
95 <            }
93 >    void setName(const std::string&name) {
94 >      name_ = name;
95 >    }
96  
97 <            std::string getName() {
98 <                return name_;
99 <            }
97 >    std::string getName() {
98 >      return name_;
99 >    }
100  
101 <            void setLennardJones() {
102 <                atp.is_LennardJones = 1;
103 <            }
101 >    void setLennardJones() {
102 >      atp.is_LennardJones = 1;
103 >    }
104  
105 <            bool isLennardJones() {
106 <                return atp.is_LennardJones;
107 <            }
105 >    bool isLennardJones() {
106 >      return atp.is_LennardJones;
107 >    }
108  
109  
110 <            bool isElectrostatic() {
111 <                return isCharge() || isMultipole();
112 <            }
110 >    bool isElectrostatic() {
111 >      return isCharge() || isMultipole();
112 >    }
113  
114 <            void setEAM() {
115 <                atp.is_EAM = 1;
116 <            }
114 >    void setEAM() {
115 >      atp.is_EAM = 1;
116 >    }
117  
118 <            bool isEAM() {
119 <                return atp.is_EAM;
120 <            }
118 >    bool isEAM() {
119 >      return atp.is_EAM;
120 >    }
121  
122 <            void setCharge() {
123 <                atp.is_Charge = 1;
124 <            }
122 >    void setCharge() {
123 >      atp.is_Charge = 1;
124 >    }
125  
126 <            bool isCharge() {
127 <                return atp.is_Charge;
128 <            }
126 >    bool isCharge() {
127 >      return atp.is_Charge;
128 >    }
129  
130 <            bool isDirectional() {
131 <                return atp.is_Directional;
132 <            }
130 >    bool isDirectional() {
131 >      return atp.is_Directional;
132 >    }
133  
134 <            bool isDipole() {
135 <                return atp.is_Dipole;
136 <            }
134 >    bool isDipole() {
135 >      return atp.is_Dipole;
136 >    }
137  
138 <            bool isQuadrupole() {
139 <                return atp.is_Quadrupole;
140 <            }
138 >    bool isSplitDipole() {
139 >      return atp.is_SplitDipole;
140 >    }
141 >
142 >    bool isQuadrupole() {
143 >      return atp.is_Quadrupole;
144 >    }
145              
146 <            bool isMultipole() {
147 <                return isDipole() || isQuadrupole();
148 <            }
146 >    bool isMultipole() {
147 >      return isDipole() || isQuadrupole();
148 >    }
149  
150 <            bool isGayBerne() {
151 <                return atp.is_GayBerne;
152 <            }
150 >    bool isGayBerne() {
151 >      return atp.is_GayBerne;
152 >    }
153  
154 <            bool isSticky() {
155 <                return atp.is_Sticky;
156 <            }
154 >    bool isSticky() {
155 >      return atp.is_Sticky;
156 >    }
157 >    
158 >    bool isStickyPower() {
159 >      return atp.is_StickyPower;
160 >    }
161  
162 <            bool isShape() {
163 <                return atp.is_Shape;
164 <            }
162 >    bool isShape() {
163 >      return atp.is_Shape;
164 >    }
165  
166 <            //below functions are just forward functions
167 <            /**
168 <             * Adds property into property map
169 <             * @param genData GenericData to be added into PropertyMap
170 <             */
171 <            void addProperty(GenericData* genData);
166 >    //below functions are just forward functions
167 >    /**
168 >     * Adds property into property map
169 >     * @param genData GenericData to be added into PropertyMap
170 >     */
171 >    void addProperty(GenericData* genData);
172  
173 <            /**
174 <             * Removes property from PropertyMap by name
175 <             * @param propName the name of property to be removed
176 <             */
177 <            void removeProperty(const std::string& propName);
173 >    /**
174 >     * Removes property from PropertyMap by name
175 >     * @param propName the name of property to be removed
176 >     */
177 >    void removeProperty(const std::string& propName);
178  
179 <            /**
180 <             * clear all of the properties
181 <             */
182 <            void clearProperties();
179 >    /**
180 >     * clear all of the properties
181 >     */
182 >    void clearProperties();
183  
184 <            /**
185 <             * Returns all names of properties
186 <             * @return all names of properties
187 <             */
188 <            std::vector<std::string> getPropertyNames();
184 >    /**
185 >     * Returns all names of properties
186 >     * @return all names of properties
187 >     */
188 >    std::vector<std::string> getPropertyNames();
189  
190 <            /**
191 <             * Returns all of the properties in PropertyMap
192 <             * @return all of the properties in PropertyMap
193 <             */      
194 <            std::vector<GenericData*> getProperties();
190 >    /**
191 >     * Returns all of the properties in PropertyMap
192 >     * @return all of the properties in PropertyMap
193 >     */      
194 >    std::vector<GenericData*> getProperties();
195  
196 <            /**
197 <             * Returns property
198 <             * @param propName name of property
199 <             * @return a pointer point to property with propName. If no property named propName
200 <             * exists, return NULL
201 <             */      
202 <        GenericData* getPropertyByName(const std::string& propName);
196 >    /**
197 >     * Returns property
198 >     * @param propName name of property
199 >     * @return a pointer point to property with propName. If no property named propName
200 >     * exists, return NULL
201 >     */      
202 >    GenericData* getPropertyByName(const std::string& propName);
203  
204 <        protected:
204 >  protected:
205  
206 <            AtomTypeProperties atp;
207 <            double mass_;
208 <            std::string name_;
206 >    AtomTypeProperties atp;
207 >    double mass_;
208 >    std::string name_;
209  
210 <        private:
211 <            //prevent copy construction and copy assignment, since property map contains
212 <            //pointers which can not be copied and managered safely, except make the generic data
213 <            //at PropertyMap as copy on write shared pointer
214 <            AtomType(const AtomType&);
215 <            AtomType& operator=(const AtomType& atomType);
210 >  private:
211 >    //prevent copy construction and copy assignment, since property map contains
212 >    //pointers which can not be copied and managered safely, except make the generic data
213 >    //at PropertyMap as copy on write shared pointer
214 >    AtomType(const AtomType&);
215 >    AtomType& operator=(const AtomType& atomType);
216  
217              
218 <            PropertyMap properties_;
218 >    PropertyMap properties_;
219              
220 <    };
220 >  };
221  
222 <    struct LJParam {
223 <        double epsilon;
224 <        double sigma;
225 <    };
226 <    typedef SimpleTypeData<LJParam> LJParamGenericData;
222 >  struct LJParam {
223 >    double epsilon;
224 >    double sigma;
225 >    int soft_pot;
226 >  };
227 >  typedef SimpleTypeData<LJParam> LJParamGenericData;
228  
229 <    struct EAMParam {
230 <        double latticeConstant;        
231 <        int nrho;
232 <        double drho;
233 <        int nr;
234 <        double dr;
235 <        double rcut;
236 <        std::vector<double> rvals;
237 <        std::vector<double> rhovals;
238 <        std::vector<double> Frhovals;    
239 <    };
229 >  struct EAMParam {
230 >    double latticeConstant;        
231 >    int nrho;
232 >    double drho;
233 >    int nr;
234 >    double dr;
235 >    double rcut;
236 >    std::vector<double> rvals;
237 >    std::vector<double> rhovals;
238 >    std::vector<double> Frhovals;    
239 >  };
240  
241 <    typedef SimpleTypeData<EAMParam> EAMParamGenericData;
241 >  typedef SimpleTypeData<EAMParam> EAMParamGenericData;
242   }
243  
244   #endif

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