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custom-definitions
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custom-definitions
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# ------------------------------------------------------------------------
# Custom setting of the atomic radii. The syntax is:
#
# set atmRad(atomic_number) radius
#
# Example:
#
# set atmRad(1) 0.5; # custom radius for Hydrogen
# set atmRad(8) 1.2; # custom radius for Oxygen
# ------------------------------------------------------------------------
#set atmRad(1) 0.5
# ------------------------------------------------------------------------
# Custom setting of the atomic colors. The syntax is:
#
# set atmCol(atomic_number) {red gren blue}
#
# The components (red,gren,blue) must be in range [0,1]
#
# Example:
#
# set atmCol(1) {0.5 0.5 0.5}; # custom color for Hydrogen
# set atmRad(8) {0.0 1.0 0.0}; # custom color for Oxygen
# ------------------------------------------------------------------------
set atmCol(1) {0.5 0.5 0.5}
#
## ------------------------------------------------------------------------
## Here go custom user-specified options
## ------------------------------------------------------------------------
## In order to add an --unknown option (i.e "unknown" stands for new
## format to add) to the XCRYSDEN allowed options, do the following:
##
## Usage:
## addOption option converterProgram description
##
## Arguments:
## option ... option to add to XCRYSDEN options
##
## converterProgram ... program that converts from an "unknown"
## to XSF format; this program must be
## supplied by the user !!!
##
## description ... description of the options that will
## appear in the help message
## (i.e. xcrysden --help).
##
## Example: (suppose the format is "myformat")
##
## addOption --myformat $env(HOME)/utils/myformat2xsf {
## load structure from myformat file format
## }
##
## Example Note: the converting program is myformat2xsf, and
## /path/to/myformat2xsf is the full pathname for the
## converting program.
#
#addOption --vasp /home/z-hou/bin/v2xsf {
addOption --vasp /home/z-hou/bin/pos2xsf.sh {
load structure from vasp file format
}
addOption --outcar /home/z-hou/bin/voutcar2xsf.sh {
load structure from vasp file format
}
##
# -------------------------------------------------------------------------
# Custom setting for a variety of molecular display parameters, such as
# # ball-factors, specefill scale factors, tessellation factors, etc.
# #
# # Below are the default values. If you would like to change the
# # default for a particular parameter, then uncomment the appropriate
# # line and set the value according to your needs.
# # ------------------------------------------------------------------------
#
# ## spacefill scale factor
# #set myParam(ATRAD_SCALE) 1.40
# #
# ## tesselation factor
# #set myParam(TESSELLATION) 15.0
# #
# ## RGB color of unibonds (each compoenent must be within [0,1])
# #set myParam(UNIBONDCOLOR) {1.00 1.00 1.00}
# #
# ## Perspective Fovy, Front and Back parameters. The smaller the Fovy
# ## the larger the perception of perspective. Front and Back parameters
# ## determine the front and back clipping planes. The smaller the Back
# ## parameter the more the structure is clipped from the back side. The
# ## Front parameter is counter-intuitive, meaning the smaller it is the
# ## more the structure is clipped from the front side.
# #
# #set myParam(PERSPECTIVEFOVY) 2.5
# #set myParam(PERSPECTIVEFRONT) 0.65
# #set myParam(PERSPECTIVEBACK) 3.0
# #
# ## ball-factor
# #set myParam(BALLF) 0.29
# #
# ## rod-factor
# #set myParam(RODF) 0.6
# #
# ## line-width of wireframe display-mode (in pixels)
# #set myParam(WFLINEWIDTH) 1
# #
# ## line-width of pointline display-mode (in pixels)
# #set myParam(PLLINEWIDTH) 1
# #
# ## line-width of crystal cell's frames
set myParam(FRAMELINEWIDTH) 3
# #
# ## Lighting-Off outline width
set myParam(OUTLINEWIDTH) 1
# #
# ## Lighting-On wire line width
# #set myParam(WF3DLINEWIDTH) 1
# #
# ## point-size of pointline display-mode (in pixels)
# #set myParam(PLRADIUS) 6
# #
# ## chemical connectivity factor
# #set myParam(COV_SCALE) 1.05
# #
# ## RGB color of crystal frame (each compoenent must be within [0,1])
set myParam(FRAMECOL) {0.00 0.00 0.00}
# #
# ## line-width of crystal frame
# #set myParam(FRAMELINEWIDTH) 1
# #
# ## rod-factor of crystal frame
# #set myParam(FRAMERODF) 0.1
# #
# ## RGB background of XCRYSDEN display window
# ## (each compoenent must be within [0,1])
set myParam(BACKGROUND) {1.00 1.00 1.00}
# #
# ## maximum number of cells per direction for CRYSTALs
# #set myParam(CRYSTAL_MAXCELL) 10
# #
# ## maximum number of cells per direction for SLABs
# #set myParam(SLAB_MAXCELL) 20
# #
# ## maximum number of cells for POLYMERs
# #set myParam(POLYMER_MAXCELL) 50
# #
# ## default atomic-label font (in X11 XLFD format)
# #set myParam(ATOMIC_LABEL_FONT) \
# # -adobe-helvetica-medium-r-normal--12-120-75-75-p-67-iso8859-1
# #
# # default atomic-label bright and dark color (in clamped-float RGB format)
# #set myParam(ATOMIC_LABEL_BRIGHTCOLOR) {1.0 1.0 1.0}
# #set myParam(ATOMIC_LABEL_DARKCOLOR) {0.0 0.0 0.0}
# #
# #
# ## this are the parameters for the \"mpeg_encode\" program:
# ##--BEGIN::
# #set myParam(MPEG_ENCODE_PARAM_FILE) {
# #PATTERN IBBPBBPBBPBBPBBP
# #OUTPUT \$output_file
# #BASE_FILE_FORMAT PPM
# #INPUT_FORMAT UCB
# #\$input_convert
# #GOP_SIZE 16
# #SLICES_PER_FRAME 1
# #INPUT_DIR \$input_dir
# #INPUT
# #\$input_files
# #END_INPUT
# #PIXEL FULL
# #RANGE 10
# #PSEARCH_ALG LOGARITHMIC
# #BSEARCH_ALG CROSS2
# #IQSCALE 8
# #PQSCALE 10
# #BQSCALE 25
# #REFERENCE_FRAME ORIGINAL
# #BIT_RATE 1000000
# #BUFFER_SIZE 327680
# #FRAME_RATE 30
# #}
# ##--END
# #
# # ------------------------------------------------------------------------
#