ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki
ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki
ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki
Create successful ePaper yourself
Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.
The use of additional keywords is format specific.<br />
Table 7.2 – continued from previous page<br />
format short name<br />
<strong>ASE</strong> bundle trajectory bundle<br />
CUBE file cube<br />
XYZ-file xyz<br />
VASP POSCAR/CONTCAR file vasp<br />
ABINIT input file abinit<br />
Protein Data Bank pdb<br />
CIF-file cif<br />
XCrySDen Structure File xsf<br />
FHI-aims geometry file aims<br />
gOpenMol .plt file plt<br />
Python script py<br />
Encapsulated Postscript eps<br />
Portable Network Graphics png<br />
Persistance of Vision pov<br />
VTK XML Image Data vti<br />
VTK XML Structured Grid vts<br />
VTK XML Unstructured Grid vtu<br />
TURBOMOLE coord file tmol<br />
exciting exi<br />
AtomEye configuration cfg<br />
WIEN2k structure file struct<br />
CASTEP cell file cell<br />
DftbPlus input file dftb<br />
ETSF etsf.nc<br />
DFTBPlus GEN format gen<br />
CMR db/cmr-file db<br />
CMR db/cmr-file cmr<br />
EON reactant.con file eon<br />
Gromacs coordinates gro<br />
GROMOS96 (only positions) g96<br />
<strong>ASE</strong> <strong>Manual</strong>, <strong>Release</strong> 3.6.1.2828<br />
The cube and plt formats accept (plt requires it) a data keyword, which can be used to write a 3D array<br />
to the file along with the nuclei coordinates.<br />
The vti, vts and vtu formats are all specifically directed for use with MayaVi, and the latter is designated<br />
for visualization of the atoms whereas the two others are intended for volume data. Further, it should be<br />
noted that the vti format is intended for orthogonal unit cells as only the grid-spacing is stored, whereas<br />
the vts format additionally stores the coordinates of each grid point, thus making it useful for volume date<br />
in more general unit cells.<br />
The eps, png, and pov formats are all graphics formats, and accept the additional keywords:<br />
rotation: str (default ‘’) The rotation angles, e.g. ‘45x,70y,90z’.<br />
show_unit_cell: int (default 0) Can be 0, 1, 2 to either not show, show, or show all of the unit cell.<br />
radii: array or float (default 1.0) An array of same length as the list of atoms indicating the sphere radii.<br />
A single float specifies a uniform scaling of the default covalent radii.<br />
bbox: 4 floats (default None) Set the bounding box to (xll, yll, xur, yur) (lower left, upper right).<br />
colors: array (default None) An array of same length as the list of atoms, indicating the rgb color code<br />
for each atom. Default is the jmol_colors of ase/data/colors.<br />
scale: int (default 20) Number of pixels per Angstrom.<br />
7.5. File input and output 69
Change language