Chapter 3. Program controls
- Table of Contents
- 3.1. System Commands
- 3.2. ABSORB: Absorption corrections
- 3.3. ADDATM : Load atom parameters
- 3.4. ADDPAT: Create powder pattern bdf
- 3.5. ADDREF: Load reflection data
- 3.6. ATABLE: Tabulate atomic parameters
- 3.7. BAYEST: Bayesian estimates of |I| and |F|
- 3.8. BONDAT: Generate atom coordinates
- 3.9. BONDLA: Bond lengths and angles
- 3.10. BUNYIP: Search for Additional Symmetry
- 3.11. CBAZA: Add crystal based azimuthal PSI angle
- 3.12. CHARGE: Atomic charges from difference density
- 3.13. CIFIO: Input and output CIF data
- 3.14. CIFENT: CIF entry of diffractometer data
- 3.15. CONTRS: Contour a map
- 3.16. CREDUC: Check cell choice
- 3.17. CRILSQ: Structure factor least-squares refinement 2
- 3.18. CRISP: Well baked structural solution
- 3.19. CRYLSQ: Structure factor least-squares refinement
- 3.20. DIFDAT: Process diffractometer data
- 3.21. DYNAMO: Molecular Dynamics structure factor calculation
- 3.22. EXPAND: Expand archive atom sites
- 3.23. FC: Calculated structure factors
- 3.24. FOURR: Fourier maps
- 3.25. GENEV: Normalized structure factors (E values)
- 3.26. GENSIN: Generate triplets and quartets
- 3.27. GENTAN: Tangent phasing
- 3.28. GIP: Reciprocal space PIG
- 3.29. LATCON: Refine lattice parameters
- 3.30. LISTFC: List formated reflection data
- 3.31. LSABS: Absorption corrections
- 3.32. LSLS: Structure factor least-squares refinement
- 3.33. LSQPL: Least-squares planes & lines
- 3.34. LSRES: Restraint editor
- 3.35. MAPLST: List map densities
- 3.36. MAPXCH: Import theoretical electron density maps
- 3.37. MODEL: Build molecule from map
- 3.38. MODHKL: Modify reflection data
- 3.39. NEWCEL: Apply unit-cell change
- 3.40. NEWMAN: Newman projection of model
- 3.41. ORTEP: Molecular plot
- 3.42. OUTSRC: Export archive for external software
- 3.43. PARTN: Hirshfield partitioning
- 3.44. PATSEE: Search for molecular fragment
- 3.45. PEKPIK: Search map for peaks
- 3.46. PIG: Display and manipulate model
- 3.47. PLOTX: Interface to graphics devices
- 3.48. POWGEN: Powder pattern graphics
- 3.49. PREABS: Interactive crystal shape manipulation
- 3.50. PREPUB: Pre-publication tests on CIF structural data.
- 3.51. PREVUE: Modify text in plots
- 3.52. REFCAL: Process reflection data
- 3.53. REFM90: Convert SCFS-90 file to/from a BDF
- 3.54. REGFE: Analyse errors
- 3.55. REGWT: Analyse weights
- 3.56. RFOURR: Reverse Fourier transform
- 3.57. RIGBOD: Generate a Rigid Group
- 3.58. RMAP: Search for translated fragment
- 3.59. RSCAN: Analyse R-factors
- 3.60. SCATOM: Calculate pseudo-atom form factor.
- 3.61. SHAPE: Patterson deconvolution for structure solution
- 3.62. SHELIN: Enter SHELX file
- 3.63. SIMPEL: Symbolic-addition phasing
- 3.64. SLANT: Slanted map
- 3.65. SORTRF: Sort/merge reflection data
- 3.66. STARTX: Create initial archive file
- 3.67. SURFIN: Render 3D electron density isosurfaces
- 3.68. VUBDF: Dump archive file
- 3.69. XTINCT: Extinction from equivalent reflections
This section of the manual contains information on how to prepare the input command file for calculations in the Xtal System. Detailed program descriptions are contained in the next section, referred to as the Reference Manual.