src/types/AtomType.hpp

#ifndef TYPES_ATOMTYPE_HPP

#define TYPES_ATOMTYPE_HPP

#include <string>

#include "utils/PropertyMap.hpp"

#define __C
#include "types/AtomTypeProperties.h"
#include "UseTheForce/DarkSide/atype_interface.h"

using name_space std;

name_space oopse {
    /**
     * @class AtomType
     * AtomType is what OOPSE looks to for unchanging data about an atom.
     * Things that belong to AtomType are universal properties (i.e. does
     * this atom have a Charge?  What is it's mass_?)  Dynamic properties of
     * an atom are not intended to be properties of an atom type
     */
    class AtomType {
        public:

            AtomType();

            virtual ~AtomType() { } ;

            virtual void complete();

            /**
             * Finishes off the AtomType by communicating the logical portions of the
             * structure to the Fortran atype module
             */
            void makeFortranAtomType();
            
            void setMass(double m) {
                mass_ = m;
            }

            double getMass(void) {
                return mass_;
            }

            void setIdent(int id) {
                atp_.ident = id;
            }

            int getIdent() {
                return atp_.ident;
            }

            void setName(const std::string&name) {
                name_ = name;
            }

            std::string getName() {
                return name_;
            }

            void setLennardJones() {
                atp_.is_LennardJones = 1;
            }

            bool isLennardJones() {
                return atp_.is_LennardJones;
            }

            void setElectrostatic() {
                atp_.is_Electrostatic = 1;
            }

            bool isElectrostatic() {
                return atp_.is_Electrostatic;
            }

            void setEAM() {
                atp_.is_EAM = 1;
            }

            bool isEAM() {
                return atp_.is_EAM;
            }

            void setCharge() {
                atp_.is_Charge = 1;
                atp_.is_Electrostatic = 1;
            }

            bool isCharge() {
                return atp_.is_Charge;
            }

            bool isDirectional() {
                return atp_.is_Directional;
            }

            bool isDipole() {
                return atp_.is_Dipole;
            }

            bool isGayBerne() {
                return atp_.is_GayBerne;
            }

            bool isSticky() {
                return atp_.is_Sticky;
            }

            bool isShape() {
                return atp_.is_Shape;
            }

            //below functions are just forward functions
            /**
             * Adds property into property map
             * @param genData GenericData to be added into PropertyMap
             */
            void addProperty(GenericData* genData);

            /**
             * Removes property from PropertyMap by name
             * @param propName the name of property to be removed
             */
            void removeProperty(const std::string& propName);

            /**
             * clear all of the properties
             */
            void clearProperties();

            /**
             * Returns all names of properties
             * @return all names of properties
             */
            std::vector<std::string> getPropertyNames();

            /**
             * Returns all of the properties in PropertyMap
             * @return all of the properties in PropertyMap
             */      
            std::vector<GenericData*> getProperties();

            /**
             * Returns property 
             * @param propName name of property
             * @return a pointer point to property with propName. If no property named propName
             * exists, return NULL
             */      
        GenericData* getPropertyByName(const std::string& propName);

        protected:

            AtomTypeProperties atp_;
            double mass_;
            std::string name_;

        private:
            //prevent copy construction and copy assignment, since property map contains
            //pointers which can not be copied and managered safely, except make the generic data
            //at PropertyMap as copy on write shared pointer
            AtomType(const AtomType&);
            AtomType& operator=(const AtomType& atomType);

            
            PropertyMap properties_;
             
    };

    struct LJParam {
        double epsilon;
        double sigma;
    };
    typedef SimpleTypeData<LJParam> LJParamGenericData;

    struct EAMParam {
        double latticeConstant;         
        int nrho;
        double drho;
        int nr;
        double dr;
        double rcut;
        std::vector<double> rvals; 
        std::vector<double> rhovals;
        std::vector<double> Frhovals;    
    };

    typedef SimpleTypeData<EAMParam> EAMParamGenericData;
}

#endif
Revision:	1769
Committed:	Tue Nov 23 06:03:47 2004 UTC (19 years, 9 months ago) by tim
File size:	4962 byte(s)
Log Message:	add EAM AtomType Section Parser
#	User	Rev	Content
1	gezelter	1631	#ifndef TYPES_ATOMTYPE_HPP
2	tim	1740
3	gezelter	1631	#define TYPES_ATOMTYPE_HPP
4
5	gezelter	1652	#include <string>
6
7	gezelter	1631	#include "utils/PropertyMap.hpp"
8	tim	1740
9	gezelter	1631	#define __C
10			#include "types/AtomTypeProperties.h"
11			#include "UseTheForce/DarkSide/atype_interface.h"
12
13	tim	1740	using name_space std;
14	gezelter	1652
15	tim	1740	name_space oopse {
16	gezelter	1631	/**
17	tim	1740	* @class AtomType
18			* AtomType is what OOPSE looks to for unchanging data about an atom.
19			* Things that belong to AtomType are universal properties (i.e. does
20			* this atom have a Charge? What is it's mass_?) Dynamic properties of
21			* an atom are not intended to be properties of an atom type
22	gezelter	1631	*/
23	tim	1740	class AtomType {
24			public:
25	gezelter	1631
26	tim	1740	AtomType();
27	gezelter	1632
28	tim	1740	virtual ~AtomType() { } ;
29	tim	1769
30			virtual void complete();
31
32	tim	1740	/**
33			* Finishes off the AtomType by communicating the logical portions of the
34			* structure to the Fortran atype module
35			*/
36	tim	1769	void makeFortranAtomType();
37
38	tim	1740	void setMass(double m) {
39			mass_ = m;
40			}
41
42			double getMass(void) {
43			return mass_;
44			}
45
46			void setIdent(int id) {
47			atp_.ident = id;
48			}
49
50			int getIdent() {
51			return atp_.ident;
52			}
53
54			void setName(const std::string&name) {
55			name_ = name;
56			}
57
58			std::string getName() {
59			return name_;
60			}
61
62			void setLennardJones() {
63			atp_.is_LennardJones = 1;
64			}
65
66			bool isLennardJones() {
67			return atp_.is_LennardJones;
68			}
69
70			void setElectrostatic() {
71			atp_.is_Electrostatic = 1;
72			}
73
74			bool isElectrostatic() {
75			return atp_.is_Electrostatic;
76			}
77
78			void setEAM() {
79			atp_.is_EAM = 1;
80			}
81
82			bool isEAM() {
83			return atp_.is_EAM;
84			}
85
86			void setCharge() {
87			atp_.is_Charge = 1;
88			atp_.is_Electrostatic = 1;
89			}
90
91			bool isCharge() {
92			return atp_.is_Charge;
93			}
94
95			bool isDirectional() {
96			return atp_.is_Directional;
97			}
98
99			bool isDipole() {
100			return atp_.is_Dipole;
101			}
102
103			bool isGayBerne() {
104			return atp_.is_GayBerne;
105			}
106
107			bool isSticky() {
108			return atp_.is_Sticky;
109			}
110
111			bool isShape() {
112			return atp_.is_Shape;
113			}
114
115			//below functions are just forward functions
116			/**
117			* Adds property into property map
118			* @param genData GenericData to be added into PropertyMap
119			*/
120			void addProperty(GenericData* genData);
121
122			/**
123			* Removes property from PropertyMap by name
124			* @param propName the name of property to be removed
125			*/
126			void removeProperty(const std::string& propName);
127
128			/**
129			* clear all of the properties
130			*/
131			void clearProperties();
132
133			/**
134			* Returns all names of properties
135			* @return all names of properties
136			*/
137			std::vector<std::string> getPropertyNames();
138
139			/**
140			* Returns all of the properties in PropertyMap
141			* @return all of the properties in PropertyMap
142			*/
143			std::vector<GenericData*> getProperties();
144
145			/**
146			* Returns property
147			* @param propName name of property
148			* @return a pointer point to property with propName. If no property named propName
149			* exists, return NULL
150			*/
151			GenericData* getPropertyByName(const std::string& propName);
152
153			protected:
154
155			AtomTypeProperties atp_;
156			double mass_;
157			std::string name_;
158
159			private:
160			//prevent copy construction and copy assignment, since property map contains
161			//pointers which can not be copied and managered safely, except make the generic data
162			//at PropertyMap as copy on write shared pointer
163			AtomType(const AtomType&);
164			AtomType& operator=(const AtomType& atomType);
165
166
167			PropertyMap properties_;
168	gezelter	1632
169	tim	1740	};
170	gezelter	1632
171	tim	1765	struct LJParam {
172			double epsilon;
173			double sigma;
174			};
175			typedef SimpleTypeData<LJParam> LJParamGenericData;
176	tim	1769
177			struct EAMParam {
178			double latticeConstant;
179			int nrho;
180			double drho;
181			int nr;
182			double dr;
183			double rcut;
184			std::vector<double> rvals;
185			std::vector<double> rhovals;
186			std::vector<double> Frhovals;
187			};
188
189			typedef SimpleTypeData<EAMParam> EAMParamGenericData;
190	tim	1740	}
191	gezelter	1652
192	gezelter	1631	#endif