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#ifndef TYPES_ATOMTYPE_HPP |
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#define TYPES_ATOMTYPE_HPP |
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|
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#include "utils/PropertyMap.hpp" |
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#define __C |
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#include "types/AtomTypeProperties.h" |
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#include "UseTheForce/DarkSide/atype_interface.h" |
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|
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namespace oopse { |
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/** |
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* @class AtomType |
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* AtomType is what OOPSE looks to for unchanging data about an atom. |
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* Things that belong to AtomType are universal properties (i.e. does |
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* this atom have a Charge? What is it's mass?) Dynamic properties of |
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* an atom are not intended to be properties of an atom type |
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*/ |
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class AtomType{ |
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|
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public: |
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|
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AtomType(); |
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~AtomType(); |
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/** |
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* Finishes off the AtomType by communicating the logical portions of the |
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* structure to the Fortran atype module |
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*/ |
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void complete(); |
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|
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void setMass(double m) { mass = m; } |
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double getMass(void) { return mass; } |
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|
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void setIdent(int id) {atp.ident = id;} |
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int getIdent() {return atp.ident;} |
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|
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void setName(char* n) {name = strdup(n);} |
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char* getName() {return name;} |
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|
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void setLennardJones() { atp.is_LennardJones = 1; } |
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bool isLennardJones() { return atp.is_LennardJones; } |
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|
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void setElectrostatic() { atp.is_Electrostatic = 1; } |
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bool isElectrostatic() { return atp.is_Electrostatic; } |
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|
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void setEAM() { atp.is_EAM = 1; } |
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bool isEAM() { return atp.is_EAM; } |
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|
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void setCharge() { atp.is_Charge = 1; atp.is_Electrostatic = 1;} |
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bool isCharge() { return atp.is_Charge; } |
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|
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PropertyMap properties; |
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|
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protected: |
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|
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AtomTypeProperties atp; |
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double mass; |
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char* name; |
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|
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}; |
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} |
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#endif |
