ChemView

Development status

• Input formats:
  • XYZ coordinates
  • Gaussian output and formatted checkpoint
  • ADF output
  • Spartan SPINPUT
  • SPF crystal coordinates
• Multiple structures from one file; traversable, optionally only final geometries
• Visualization of optimalisation convergence (Gaussian, ADF)
• Export to:
  • XYZ (format adjustable), current geometry or all (final) geometries
  • Bitmap image, BMP or PNG, adjustable resolution and scale/size, cropping, transparency
  • POV-ray, using a template (basis)
• Select, rotate, translate and zoom using mouse or keyboard
• Viewpoint alignment to selected atoms/bonds
• Graphics:
  • View options: Quality, anti-aliasing, axes, background color
  • Lighting options: Color, Ambient / Diffuse / Specular intensity, direction
  • Molecule display: Rod / Ball&Stick / CPK
  • Bonds as Two-tone / Gradient / Custom color
  • Adjustable atom colors
  • Ellipsoid style is already supported
  • Vibrational modes: Scaling, forward/backward / Color
• Tools:
  • Hide/show H atoms
  • Atom labels
  • Atom renumbering
  • Redundant internal coordinate listing
  • Geometry analysis (basic): Centroid / Distance / Angle / Torsion / RMS fitted plane
  • List and visualize frequencies (Gaussian - also high-precision, ADF)
  • Internal rotor analysis
• Settings saved in the registry
• Structures implemented as object (basic)

To be implemented:

• Autodetection and display of bond orders, adjustable
• Revision of object hierarchy
• Selection by block or lasso
• Apply display settings to selected atoms/bonds only
• Export to GIF
• Visualize Distance / Angle / Dihedral measures; Gaussian redundant internal coordinates
• Molecule properties window
• Z-matrix window
• Read SPF ellipsoid data; display crystal lattice, etc.
• Support for other import and export file formats
• Advanced geometry analysis: Pyramidalization / TBP / Symmetry
• Molecule alignment
• Animation of frequencies
• Display NMR data
• ...