xcrysden-data 1.5.53-1 / usr / share / xcrysden / Tcl / custom-definitions

set xcMisc(debug) 0

# ------------------------------------------------------------------------
#  do we have CRYSTAL package
# ------------------------------------------------------------------------

set system(c95_exist) 0


# ------------------------------------------------------------------------
#  CRYSTAL modules
# ------------------------------------------------------------------------

#set system(c95_integrals)  /home/tone/src/CRYSTAL03/bin/Linux-pgf/v1_0_2/crystal
#set system(c95_scf)        /home/tone/src/CRYSTAL03/bin/Linux-pgf/v1_0_2/crystal
#set system(c95_properties) /home/tone/src/CRYSTAL03/bin/Linux-pgf/v1_0_2/properties



# ------------------------------------------------------------------------
#  print command
# ------------------------------------------------------------------------

#set xcMisc(printCommand) {lpr -h}



# ------------------------------------------------------------------------
# xcrysden can use several encoder programs for creating animated GIF
# (convert, gifsicle, whirlgif) and AVI/MPEG movies
# (mencoder/ppmtompeg)
# ------------------------------------------------------------------------

#set xcMisc(gif_encoder)   convert
#set xcMisc(movie_encoder) mencoder


# ------------------------------------------------------------------------
# NOTICE: Starting from version 1.5, xcrysden tries to automatically
# find various external packages, nevertheless user can still set
# them explicitly, as shown below (if you want to do so, uncomment
# corresponding lines)
# ------------------------------------------------------------------------

# ------------------------------------------------------------------------
#  An image conversion program: we need PPM to PNG/JPG/GIF/... conversion.
#  The "convert" program of ImageMagick (http://www.imagemagick.org/) is
#  a convenient choice.
# 
#  It is possible to specify the command-line options. For example:
#
#  set xcMisc(ImageMagick.convert) "/usr/bin/convert \
#                             -quality 90 -border 3x3 -bordercolor black"
# 
# Instead one can also use something like:
#
#  set xcMisc(ImageMagick.convertOptions) "-quality 90 -antialias \
#                             -blur 1x1 -trim -bordercolor white \
#                             -border 20x20 -bordercolor black -border 3x3"
# ------------------------------------------------------------------------
#set xcMisc(ImageMagick.convert) "/usr/bin/convert"
#set xcMisc(ImageMagick.convertOptions) "-quality 90 -bordercolor black -border 3x3"

# ------------------------------------------------------------------------
#  With "gifsicle" program XCRYSDEN can create an Animated-GIF image
# ------------------------------------------------------------------------

#set xcMisc(gifsicle) /usr/bin/gifsicle


# ------------------------------------------------------------------------
#  PPMTOMPEG for creating the MPEG movies
# ------------------------------------------------------------------------

#set xcMisc(ppmtompeg) /usr/bin/ppmtompeg


# ------------------------------------------------------------------------
#  BABEL program
# ------------------------------------------------------------------------
#set xcMisc(babel) /home/tone/bin/babel
# this is the same as environmental BABEL_DIR variable. Note: if
# BABEL_DIR is defined, then this is not needed!!!  
#set xcMisc(babel_dir) $env(HOME)/lib/babel


# ------------------------------------------------------------------------
# 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)  2.0
# ------------------------------------------------------------------------


# ------------------------------------------------------------------------
# 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 atmCol(8) {0.0 1.0 0.0}; # custom color for Oxygen
# ------------------------------------------------------------------------



# -------------------------------------------------------------------------
# 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)           0.4
#
## 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)  1
#
## 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)        {0.88 1.00 0.67} 
#
## 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)      {0.00 0.00 0.00}
#
## 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's 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's bright and dark color (in clamped-float RGB format)
#set myParam(ATOMIC_LABEL_BRIGHTCOLOR) {1.0 1.0 0.0}
#set myParam(ATOMIC_LABEL_DARKCOLOR)   {1.0 0.0 0.0}
#
#
## this are the parameters for the "ppmtompeg" 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
#
# ------------------------------------------------------------------------


# ------------------------------------------------------------------------
#
# Custom settings for FERMI-SURFACE-VIEWER
#
# ------------------------------------------------------------------------

## RGB background of Fermi Viewer (each of r,g,b components must be within [0,1])
#set myParam(FS_BACKGROUND)  {0.0 0.0 0.0}

## the type of the cell: bz | para
#set myParam(FS_CELLTYPE) bz 

## do we crop the BZ: 1 or 0
#set myParam(FS_CROPBZ) 1

## display type for the cell: none | wire | solid | solidwire
#set myParam(FS_CELLDISPLAYTYPE) wire 

## draw style for the Fermi-surface: solid | wire | dot
#set myParam(FS_DRAWSTYLE) solid      

## draw transparent  Fermi Surface: 0 | 1 
#set myParam(FS_TRANSPARENT) 0

## shade model for Fermi surface: smooth | flat
#set myParam(FS_SHADEMODEL) smooth

## set the interpolation (should be small integer number, e.g., 1 2 3
#set myParam(FS_INTERPOLATIONDEGREE) 1

## what is the frontface of the surface: CW or CCW
#set myParam(FS_FRONTFACE) CW

## revert the normals of Fermi surface (determines the outside surface): 0 | 1
#set myParam(FS_REVERTNORMALS) 0

## color of the wire-cell (each of r,g,b,a components must be within [0,1])
#set myParam(FS_WIRECELLCOLOR)  {1.00 0.00 1.00 1.00}

## color of the solid-cell (each of r,g,b,a components must be within [0,1])
#set myParam(FS_SOLIDCELLCOLOR)  {0.00 0.95 0.95 0.40}

## use antialiaing: 0 | 1
#set myParam(FS_ANTIALIAS)      0 

## use depth cuing: 0 | 1
#set myParam(FS_DEPTHCUING)     0 

# END of settings for FERMI-SURFACE-VIEWER
# ------------------------------------------------------------------------


# ------------------------------------------------------------------------
#  Here go custom user-specified options
# ------------------------------------------------------------------------
#  In order to add an --unknown option 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: 
#       addOption --unknown /home/tone/utils/unknown2xsf {
#               load structure from unknown file format
#       }
#