1 |
|
#ifndef TYPES_ATOMTYPE_HPP |
2 |
|
#define TYPES_ATOMTYPE_HPP |
3 |
|
|
4 |
+ |
#include <string> |
5 |
+ |
|
6 |
|
#include "utils/PropertyMap.hpp" |
7 |
|
#define __C |
8 |
|
#include "types/AtomTypeProperties.h" |
9 |
|
#include "UseTheForce/DarkSide/atype_interface.h" |
10 |
|
|
11 |
+ |
using namespace std; |
12 |
+ |
|
13 |
|
namespace oopse { |
14 |
|
/** |
15 |
|
* @class AtomType |
23 |
|
public: |
24 |
|
|
25 |
|
AtomType(); |
26 |
< |
~AtomType(); |
26 |
> |
virtual ~AtomType(){ }; |
27 |
|
/** |
28 |
|
* Finishes off the AtomType by communicating the logical portions of the |
29 |
|
* structure to the Fortran atype module |
36 |
|
void setIdent(int id) {atp.ident = id;} |
37 |
|
int getIdent() {return atp.ident;} |
38 |
|
|
39 |
< |
void setName(char* n) {name = strdup(n);} |
40 |
< |
char* getName() {return name;} |
39 |
> |
void setName(string n) {name = n;} |
40 |
> |
string getName() {return name;} |
41 |
|
|
42 |
|
void setLennardJones() { atp.is_LennardJones = 1; } |
43 |
|
bool isLennardJones() { return atp.is_LennardJones; } |
51 |
|
void setCharge() { atp.is_Charge = 1; atp.is_Electrostatic = 1;} |
52 |
|
bool isCharge() { return atp.is_Charge; } |
53 |
|
|
54 |
+ |
bool isDirectional() { return atp.is_Directional; } |
55 |
+ |
bool isDipole() { return atp.is_Dipole; } |
56 |
+ |
bool isGayBerne() { return atp.is_GayBerne; } |
57 |
+ |
bool isSticky() { return atp.is_Sticky; } |
58 |
+ |
bool isShape() { return atp.is_Shape; } |
59 |
+ |
|
60 |
|
PropertyMap properties; |
61 |
|
|
62 |
|
protected: |
63 |
|
|
64 |
|
AtomTypeProperties atp; |
65 |
|
double mass; |
66 |
< |
char* name; |
66 |
> |
string name; |
67 |
|
|
68 |
|
}; |
69 |
|
} |