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 namespace std;

namespace 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;
            }


            bool isElectrostatic() {
                return isCharge() || isMultipole();
            }

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

            bool isEAM() {
                return atp.is_EAM;
            }

            void setCharge() {
                atp.is_Charge = 1;
            }

            bool isCharge() {
                return atp.is_Charge;
            }

            bool isDirectional() {
                return atp.is_Directional;
            }

            bool isDipole() {
                return atp.is_Dipole;
            }

            bool isQuadrupole() {
                return atp.is_Quadrupole;
            }
            
            bool isMultipole() {
                return isDipole() || isQuadrupole();
            }

            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:	1813
Committed:	Wed Dec 1 17:38:32 2004 UTC (19 years, 8 months ago) by tim
File size:	5018 byte(s)
Log Message:	refactory AtomType
#	Content
1	#ifndef TYPES_ATOMTYPE_HPP
2
3	#define TYPES_ATOMTYPE_HPP
4
5	#include <string>
6
7	#include "utils/PropertyMap.hpp"
8
9	#define __C
10	#include "types/AtomTypeProperties.h"
11	#include "UseTheForce/DarkSide/atype_interface.h"
12
13	using namespace std;
14
15	namespace oopse {
16	/**
17	* @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	*/
23	class AtomType {
24	public:
25
26	AtomType();
27
28	virtual ~AtomType() { } ;
29
30	virtual void complete();
31
32	/**
33	* Finishes off the AtomType by communicating the logical portions of the
34	* structure to the Fortran atype module
35	*/
36	void makeFortranAtomType();
37
38	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
71	bool isElectrostatic() {
72	return isCharge() \|\| isMultipole();
73	}
74
75	void setEAM() {
76	atp.is_EAM = 1;
77	}
78
79	bool isEAM() {
80	return atp.is_EAM;
81	}
82
83	void setCharge() {
84	atp.is_Charge = 1;
85	}
86
87	bool isCharge() {
88	return atp.is_Charge;
89	}
90
91	bool isDirectional() {
92	return atp.is_Directional;
93	}
94
95	bool isDipole() {
96	return atp.is_Dipole;
97	}
98
99	bool isQuadrupole() {
100	return atp.is_Quadrupole;
101	}
102
103	bool isMultipole() {
104	return isDipole() \|\| isQuadrupole();
105	}
106
107	bool isGayBerne() {
108	return atp.is_GayBerne;
109	}
110
111	bool isSticky() {
112	return atp.is_Sticky;
113	}
114
115	bool isShape() {
116	return atp.is_Shape;
117	}
118
119	//below functions are just forward functions
120	/**
121	* Adds property into property map
122	* @param genData GenericData to be added into PropertyMap
123	*/
124	void addProperty(GenericData* genData);
125
126	/**
127	* Removes property from PropertyMap by name
128	* @param propName the name of property to be removed
129	*/
130	void removeProperty(const std::string& propName);
131
132	/**
133	* clear all of the properties
134	*/
135	void clearProperties();
136
137	/**
138	* Returns all names of properties
139	* @return all names of properties
140	*/
141	std::vector<std::string> getPropertyNames();
142
143	/**
144	* Returns all of the properties in PropertyMap
145	* @return all of the properties in PropertyMap
146	*/
147	std::vector<GenericData*> getProperties();
148
149	/**
150	* Returns property
151	* @param propName name of property
152	* @return a pointer point to property with propName. If no property named propName
153	* exists, return NULL
154	*/
155	GenericData* getPropertyByName(const std::string& propName);
156
157	protected:
158
159	AtomTypeProperties atp;
160	double mass_;
161	std::string name_;
162
163	private:
164	//prevent copy construction and copy assignment, since property map contains
165	//pointers which can not be copied and managered safely, except make the generic data
166	//at PropertyMap as copy on write shared pointer
167	AtomType(const AtomType&);
168	AtomType& operator=(const AtomType& atomType);
169
170
171	PropertyMap properties_;
172
173	};
174
175	struct LJParam {
176	double epsilon;
177	double sigma;
178	};
179	typedef SimpleTypeData<LJParam> LJParamGenericData;
180
181	struct EAMParam {
182	double latticeConstant;
183	int nrho;
184	double drho;
185	int nr;
186	double dr;
187	double rcut;
188	std::vector<double> rvals;
189	std::vector<double> rhovals;
190	std::vector<double> Frhovals;
191	};
192
193	typedef SimpleTypeData<EAMParam> EAMParamGenericData;
194	}
195
196	#endif