3 |
|
|
4 |
|
#include "Atom.hpp" |
5 |
|
#include "SRI.hpp" |
6 |
+ |
#include "MoleculeStamp.hpp" |
7 |
+ |
#include "Exclude.hpp" |
8 |
|
|
9 |
+ |
typedef struct{ |
10 |
+ |
|
11 |
+ |
int stampID; // the ID in the BASS component stamp array |
12 |
+ |
int nAtoms; // the number of atoms in the molecule |
13 |
+ |
int nBonds; // ... .. .. . .bonds .. .. . . . . |
14 |
+ |
int nBends; // . . . . .. . .bends . . . . .. . |
15 |
+ |
int nTorsions; // .. . . .. . . torsions . . .. . . |
16 |
+ |
int nOriented; // .. . . . .. . oriented atoms . . . |
17 |
+ |
int nExcludes; // . . .. . . . .exclude pairs.. . . . |
18 |
+ |
|
19 |
+ |
double* COM; // the location of the center of mass of the molecule |
20 |
+ |
|
21 |
+ |
Atom** myAtoms; // the array of atoms |
22 |
+ |
Exclude** myExcludes;// the array of Excluded pairs |
23 |
+ |
Bond** myBonds; // arrays of all the short range interactions |
24 |
+ |
Bend** myBends; |
25 |
+ |
Torsion** myTorsions; |
26 |
+ |
|
27 |
+ |
|
28 |
+ |
} molInit; |
29 |
+ |
|
30 |
|
class Molecule{ |
31 |
|
|
32 |
|
public: |
33 |
|
|
34 |
< |
Molecule() {} |
35 |
< |
~Molecule() {} |
34 |
> |
Molecule( void ); |
35 |
> |
~Molecule( void ); |
36 |
|
|
37 |
< |
int getNMembers( void ) { return nMembers; } |
38 |
< |
int getStartAtom( void ) { return startAtom; } |
39 |
< |
int getEndAtom( void ) { return endAtom; } |
40 |
< |
int getStampID( void ) { return stampID; } |
37 |
> |
void initialize( molInit &theInit ); |
38 |
> |
|
39 |
> |
void setMyIndex( int theIndex ){ myIndex = theIndex;} |
40 |
> |
|
41 |
> |
int getNAtoms ( void ) {return nAtoms;} |
42 |
> |
int getNBonds ( void ) {return nBonds;} |
43 |
> |
int getNBends ( void ) {return nBends;} |
44 |
> |
int getNTorsions( void ) {return nTorsions;} |
45 |
> |
int getNOriented( void ) {return nOriented;} |
46 |
> |
int getNExcludes( void ) {return nExcludes;} |
47 |
> |
int getNMembers ( void ) {return nMembers;} |
48 |
> |
int getStampID ( void ) {return stampID;} |
49 |
> |
|
50 |
> |
Atom** getMyAtoms ( void ) {return myAtoms;} |
51 |
> |
Bond** getMyBonds ( void ) {return myBonds;} |
52 |
> |
Bend** getMyBends ( void ) {return myBends;} |
53 |
> |
Torsion** getMyTorsions( void ) {return myTorsions;} |
54 |
> |
Exclude** getMyExcludes( void ) {return myExcludes;} |
55 |
|
|
56 |
< |
void setNMembers( int info ) { nMembers = info; } |
57 |
< |
void setStartAtom( int info ) { startAtom = info; } |
58 |
< |
void setEndAtom( int info ) { endAtom = info; } |
59 |
< |
void setStampID( int info ) { stampID = info; } |
56 |
> |
void setStampID( int info ) {stampID = info;} |
57 |
> |
|
58 |
> |
void calcForces( void ); |
59 |
> |
double getPotential( void ); |
60 |
|
|
61 |
+ |
void printMe( void ); |
62 |
|
|
63 |
+ |
double* getCOM(); |
64 |
+ |
void moveCOM(double* delta); |
65 |
+ |
|
66 |
|
private: |
67 |
|
|
68 |
< |
int nMembers; |
69 |
< |
int startAtom; |
70 |
< |
int endAtom; |
68 |
> |
int stampID; // the ID in the BASS component stamp array |
69 |
> |
int nAtoms; // the number of atoms in the molecule |
70 |
> |
int nBonds; // ... .. .. . .bonds .. .. . . . . |
71 |
> |
int nBends; // . . . . .. . .bends . . . . .. . |
72 |
> |
int nTorsions; // .. . . .. . . torsions . . .. . . |
73 |
> |
int nOriented; // .. . . . .. . oriented atoms . . . |
74 |
> |
int nMembers; // .. . . . . . .atoms (legacy code) . . . |
75 |
> |
int nExcludes; // . . . . .. .. excludes .. . . |
76 |
|
|
77 |
< |
int stampID; |
77 |
> |
int myIndex; // mostly just for debug |
78 |
> |
|
79 |
> |
Atom** myAtoms; // the array of atoms |
80 |
> |
Bond** myBonds; // arrays of all the short range interactions |
81 |
> |
Bend** myBends; |
82 |
> |
Torsion** myTorsions; |
83 |
> |
Exclude** myExcludes; // array of the excluded pairs of long range forces |
84 |
> |
|
85 |
> |
double* COM; |
86 |
|
}; |
87 |
|
|
88 |
|
#endif |