10 |
|
#include "types/AtomTypeProperties.h" |
11 |
|
#include "UseTheForce/DarkSide/atype_interface.h" |
12 |
|
|
13 |
< |
using name_space std; |
13 |
> |
using namespace std; |
14 |
|
|
15 |
< |
name_space oopse { |
15 |
> |
namespace oopse { |
16 |
|
/** |
17 |
|
* @class AtomType |
18 |
|
* AtomType is what OOPSE looks to for unchanging data about an atom. |
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 complete(); |
37 |
< |
|
36 |
> |
void makeFortranAtomType(); |
37 |
> |
|
38 |
|
void setMass(double m) { |
39 |
|
mass_ = m; |
40 |
|
} |
44 |
|
} |
45 |
|
|
46 |
|
void setIdent(int id) { |
47 |
< |
atp_.ident = id; |
47 |
> |
atp.ident = id; |
48 |
|
} |
49 |
|
|
50 |
|
int getIdent() { |
51 |
< |
return atp_.ident; |
51 |
> |
return atp.ident; |
52 |
|
} |
53 |
|
|
54 |
|
void setName(const std::string&name) { |
60 |
|
} |
61 |
|
|
62 |
|
void setLennardJones() { |
63 |
< |
atp_.is_LennardJones = 1; |
63 |
> |
atp.is_LennardJones = 1; |
64 |
|
} |
65 |
|
|
66 |
|
bool isLennardJones() { |
67 |
< |
return atp_.is_LennardJones; |
67 |
> |
return atp.is_LennardJones; |
68 |
|
} |
69 |
|
|
67 |
– |
void setElectrostatic() { |
68 |
– |
atp_.is_Electrostatic = 1; |
69 |
– |
} |
70 |
|
|
71 |
|
bool isElectrostatic() { |
72 |
< |
return atp_.is_Electrostatic; |
72 |
> |
return isCharge() || isMultipole(); |
73 |
|
} |
74 |
|
|
75 |
|
void setEAM() { |
76 |
< |
atp_.is_EAM = 1; |
76 |
> |
atp.is_EAM = 1; |
77 |
|
} |
78 |
|
|
79 |
|
bool isEAM() { |
80 |
< |
return atp_.is_EAM; |
80 |
> |
return atp.is_EAM; |
81 |
|
} |
82 |
|
|
83 |
|
void setCharge() { |
84 |
< |
atp_.is_Charge = 1; |
85 |
< |
atp_.is_Electrostatic = 1; |
84 |
> |
atp.is_Charge = 1; |
85 |
|
} |
86 |
|
|
87 |
|
bool isCharge() { |
88 |
< |
return atp_.is_Charge; |
88 |
> |
return atp.is_Charge; |
89 |
|
} |
90 |
|
|
91 |
|
bool isDirectional() { |
92 |
< |
return atp_.is_Directional; |
92 |
> |
return atp.is_Directional; |
93 |
|
} |
94 |
|
|
95 |
|
bool isDipole() { |
96 |
< |
return atp_.is_Dipole; |
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; |
108 |
> |
return atp.is_GayBerne; |
109 |
|
} |
110 |
|
|
111 |
|
bool isSticky() { |
112 |
< |
return atp_.is_Sticky; |
112 |
> |
return atp.is_Sticky; |
113 |
|
} |
114 |
|
|
115 |
|
bool isShape() { |
116 |
< |
return atp_.is_Shape; |
116 |
> |
return atp.is_Shape; |
117 |
|
} |
118 |
|
|
119 |
|
//below functions are just forward functions |
156 |
|
|
157 |
|
protected: |
158 |
|
|
159 |
< |
AtomTypeProperties atp_; |
159 |
> |
AtomTypeProperties atp; |
160 |
|
double mass_; |
161 |
|
std::string name_; |
162 |
|
|
177 |
|
double sigma; |
178 |
|
}; |
179 |
|
typedef SimpleTypeData<LJParam> LJParamGenericData; |
180 |
< |
|
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 |