35 |
|
void initialize( molInit &theInit ); |
36 |
|
|
37 |
|
void setMyIndex( int theIndex ){ myIndex = theIndex;} |
38 |
+ |
void setGlobalIndex( int theIndex ) {globalIndex = theIndex; } |
39 |
+ |
|
40 |
+ |
int getMyIndex( void ) { return myIndex; } |
41 |
+ |
int getGlobalIndex( void ) { return globalIndex; } |
42 |
|
|
43 |
|
int getNAtoms ( void ) {return nAtoms;} |
44 |
|
int getNBonds ( void ) {return nBonds;} |
56 |
|
Exclude** getMyExcludes( void ) {return myExcludes;} |
57 |
|
|
58 |
|
void setStampID( int info ) {stampID = info;} |
59 |
+ |
|
60 |
|
|
61 |
+ |
|
62 |
+ |
|
63 |
|
void calcForces( void ); |
64 |
|
double getPotential( void ); |
65 |
|
|
69 |
|
void moveCOM( double delta[3] ); |
70 |
|
double getCOMvel( double COMvel[3] ); |
71 |
|
|
72 |
+ |
void atomicRollCall(int* molMembership); |
73 |
+ |
|
74 |
|
private: |
75 |
|
|
76 |
|
int stampID; // the ID in the BASS component stamp array |
82 |
|
int nMembers; // .. . . . . . .atoms (legacy code) . . . |
83 |
|
int nExcludes; // . . . . .. .. excludes .. . . |
84 |
|
|
85 |
< |
int myIndex; // mostly just for debug |
85 |
> |
int myIndex; // mostly just for debug (and for making pressure calcs work) |
86 |
> |
int globalIndex; |
87 |
|
|
88 |
|
Atom** myAtoms; // the array of atoms |
89 |
|
Bond** myBonds; // arrays of all the short range interactions |