- 1.7
- 1.6
- 1.5
- Beta
- Examples (for 1.6a)
- Misc
Table 6.18. Pattern type members
| Member | Type | Access | Description |
|---|---|---|---|
| elements | element | ro | Array of element data (masses, symbols, names, etc.) |
| angles | bound[] | ro | Array of angle interactions in one molecule of the pattern |
| atoms | atom[] | ro | Array of atoms spanned by the pattern |
| bonds | bound[] | ro | Array of bond interactions in one molecule of the pattern |
| cog | vector[] | ro | Array of centres of mass of the molecules in the pattern |
| com | vector[] | ro | Array of centres of geometry of the molecules in the pattern |
| ff | forcefield[] | rw | Reference to the forcefield associated to the pattern (if any) |
| ffangles | ffbound[] | ro | List of unique forcefield angle terms in the pattern |
| ffbonds | ffbound[] | ro | List of unique forcefield bond terms in the pattern |
| fftorsions | ffbound[] | ro | List of unique forcefield torsion terms in the pattern |
| fftypes | ffatom | ro | Array of unique atom types used in the pattern |
| firstatom | atom[] | ro | Reference to the first atom spanned by the pattern |
| firstatomid | int | ro | Atom ID of the first atom spanned by the pattern |
| fixed | int | rw | Whether the coordinates of all atoms in the pattern are fixed in MC routines |
| lastatom | atom[] | ro | Reference to the last atom spanned by the pattern |
| lastatomid | int | ro | Atom ID of the last atom spanned by the pattern |
| name | string | rw | Name of the pattern |
| nangles | int | ro | Number of angles in one molecule of the pattern |
| natoms | int | ro | Total number of atoms spanned by the pattern |
| nbonds | int | ro | Number of bonds in one molecule of the pattern |
| nffangles | int | ro | Number of unique angle terms used in the pattern |
| nffbonds | int | ro | Number of unique bond terms used in the pattern |
| nfftorsions | int | ro | Number of unique torsion terms used in the pattern |
| nfftypes | int | ro | Number of unique atom types used in the pattern |
| nmolatoms | int | ro | Number of atoms in one molecule of the pattern |
| nmols | int | ro | Number of molecules (repeat units) in the pattern |
| ntorsions | int | ro | Number of torsion interactions in one molecule of the pattern |
| torsions | bound[] | ro | Array of torsion interactions in one molecule of the pattern |