| struct Batom { | |
| Batom* next; | // Next atom in linked list |
| int num; | // Atom number |
| char el[4]; | // Atom type |
| char type[8]; | // Atom type |
| int tnum; | // Atom type number (for reference purposes) |
| Vector3 | // Coordinates |
| float q,b; | // Occupancy and temperature factor |
| float mass; | // Atom mass |
| float chrg; | // Charge on atom |
| int sel; | // Select flag - extra |
| Vector3 | // Velocities (for molecular dynamics) |
| Vector3 | // Force vector (for molecular dynamics) |
| } ; |