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"

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:	1816
Committed:	Wed Dec 1 19:10:51 2004 UTC (19 years, 9 months ago) by tim
File size:	4996 byte(s)
Log Message:	spell check
#	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	1787	namespace oopse {
14	gezelter	1631	/**
15	tim	1740	* @class AtomType
16			* AtomType is what OOPSE looks to for unchanging data about an atom.
17			* Things that belong to AtomType are universal properties (i.e. does
18			* this atom have a Charge? What is it's mass_?) Dynamic properties of
19			* an atom are not intended to be properties of an atom type
20	gezelter	1631	*/
21	tim	1740	class AtomType {
22			public:
23	gezelter	1631
24	tim	1740	AtomType();
25	gezelter	1632
26	tim	1740	virtual ~AtomType() { } ;
27	tim	1769
28			virtual void complete();
29
30	tim	1740	/**
31			* Finishes off the AtomType by communicating the logical portions of the
32			* structure to the Fortran atype module
33			*/
34	tim	1769	void makeFortranAtomType();
35
36	tim	1740	void setMass(double m) {
37			mass_ = m;
38			}
39
40			double getMass(void) {
41			return mass_;
42			}
43
44			void setIdent(int id) {
45	tim	1787	atp.ident = id;
46	tim	1740	}
47
48			int getIdent() {
49	tim	1787	return atp.ident;
50	tim	1740	}
51
52			void setName(const std::string&name) {
53			name_ = name;
54			}
55
56			std::string getName() {
57			return name_;
58			}
59
60			void setLennardJones() {
61	tim	1787	atp.is_LennardJones = 1;
62	tim	1740	}
63
64			bool isLennardJones() {
65	tim	1787	return atp.is_LennardJones;
66	tim	1740	}
67
68
69			bool isElectrostatic() {
70	tim	1813	return isCharge() \|\| isMultipole();
71	tim	1740	}
72
73			void setEAM() {
74	tim	1787	atp.is_EAM = 1;
75	tim	1740	}
76
77			bool isEAM() {
78	tim	1787	return atp.is_EAM;
79	tim	1740	}
80
81			void setCharge() {
82	tim	1787	atp.is_Charge = 1;
83	tim	1740	}
84
85			bool isCharge() {
86	tim	1787	return atp.is_Charge;
87	tim	1740	}
88
89			bool isDirectional() {
90	tim	1787	return atp.is_Directional;
91	tim	1740	}
92
93			bool isDipole() {
94	tim	1787	return atp.is_Dipole;
95	tim	1740	}
96
97	tim	1813	bool isQuadrupole() {
98			return atp.is_Quadrupole;
99			}
100
101			bool isMultipole() {
102			return isDipole() \|\| isQuadrupole();
103			}
104
105	tim	1740	bool isGayBerne() {
106	tim	1787	return atp.is_GayBerne;
107	tim	1740	}
108
109			bool isSticky() {
110	tim	1787	return atp.is_Sticky;
111	tim	1740	}
112
113			bool isShape() {
114	tim	1787	return atp.is_Shape;
115	tim	1740	}
116
117			//below functions are just forward functions
118			/**
119			* Adds property into property map
120			* @param genData GenericData to be added into PropertyMap
121			*/
122			void addProperty(GenericData* genData);
123
124			/**
125			* Removes property from PropertyMap by name
126			* @param propName the name of property to be removed
127			*/
128			void removeProperty(const std::string& propName);
129
130			/**
131			* clear all of the properties
132			*/
133			void clearProperties();
134
135			/**
136			* Returns all names of properties
137			* @return all names of properties
138			*/
139			std::vector<std::string> getPropertyNames();
140
141			/**
142			* Returns all of the properties in PropertyMap
143			* @return all of the properties in PropertyMap
144			*/
145			std::vector<GenericData*> getProperties();
146
147			/**
148			* Returns property
149			* @param propName name of property
150			* @return a pointer point to property with propName. If no property named propName
151			* exists, return NULL
152			*/
153			GenericData* getPropertyByName(const std::string& propName);
154
155			protected:
156
157	tim	1787	AtomTypeProperties atp;
158	tim	1740	double mass_;
159			std::string name_;
160
161			private:
162			//prevent copy construction and copy assignment, since property map contains
163			//pointers which can not be copied and managered safely, except make the generic data
164			//at PropertyMap as copy on write shared pointer
165			AtomType(const AtomType&);
166			AtomType& operator=(const AtomType& atomType);
167
168
169			PropertyMap properties_;
170	gezelter	1632
171	tim	1740	};
172	gezelter	1632
173	tim	1765	struct LJParam {
174			double epsilon;
175			double sigma;
176			};
177			typedef SimpleTypeData<LJParam> LJParamGenericData;
178	tim	1769
179			struct EAMParam {
180			double latticeConstant;
181			int nrho;
182			double drho;
183			int nr;
184			double dr;
185			double rcut;
186			std::vector<double> rvals;
187			std::vector<double> rhovals;
188			std::vector<double> Frhovals;
189			};
190
191			typedef SimpleTypeData<EAMParam> EAMParamGenericData;
192	tim	1740	}
193	gezelter	1652
194	gezelter	1631	#endif