How to install XCrySDen in Ubuntu Linux

XCrySDen is a crystalline and molecular structure visualisation program, which aims at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. It can run on most UNIX platforms, without any special hardware requirements.

HERE IS A SIMPLEST WAY...

Follow THIS link...
You need build-essential and gfortran preinstalled which you can install by typing the following in the terminal. (Applications --> Accessories --> Terminal)

sudo apt-get install build-essential gfortran freeglut3-dev tcl8.5-dev tk8.5-dev

Download any one of the source package with Tcl/Tk/Mesa libraries included from the following page:

http://www.xcrysden.org/Download.html

ie; you should download the file which look like xc-1.****-all.tar.gz


This installation requires 250MB free space...

extract the tar.gz file by typing in the terminal

tar -xzvf xc-1*-all.tar.gz

cd XCrySDen-1*all

(Case sensitive) Now open the folder XCrySDen-1.*-all and in that cerate a file with the name "Make.sys"with the following information..

#########################################################################
#
# System-dependent definitions for Linux.
#
# EDIT ACCORDING TO YOUR OWN NEEDS !!!
#
########################################################################

#------------------------------------------------------------------------
# if you have a GNU make it is better to set the MAKE variable to point
# to gnu make
#------------------------------------------------------------------------
MAKE = make

#------------------------------------------------------------------------
# compilers & flags
#------------------------------------------------------------------------
CFLAGS = -ansi -funroll-loops -fPIC -DUSE_FONTS
CC     = gcc
#LDLIB  = -ldl
MATH   = -lm

FFLAGS = -O2
FC     = gfortran

#-------------------------------------------
#debug options
#CFLAGS = -ansi -g -fPIC
#-------------------------------------------


#------------------------------------------------------------------------
# X-libraries & include files
#
# for STATIC compilation one should add: -lpthread
#------------------------------------------------------------------------
X_LIB     = -L/usr/X11R6/lib -lXmu -lX11 -lXext
X_INCDIR  = -I/usr/X11R6/include


###
### use EITHER THIS:
###

#-Possibility-1----------------------------------------------------------
#
# If you want to use your own libraries and include files,
# then set *_LIB and *_INCDIR variables below accordingly:
#
#------------------------------------------------------------------------

#COMPILE_TCLTK = no
#COMPILE_MESA  = no

#
# Libraries
#
#TK_LIB      = -ltk8.5
#TCL_LIB     = -ltcl8.5
#GLU_LIB     = -lGLU
#GL_LIB      = -lGL

#
# Include directories
#
#TCL_INCDIR  =
#TK_INCDIR   =
#GL_INCDIR   =

#------------------------------------------------------------------------

###
### or THAT:
###


#-Possibility-2-----------------------------------------------------------
#
# XCRYSDEN package may contain the tcl, tk & Mesa sources !!!
# If you would like to compile and use these then uncomment below lines and
# comment lines "Possibility-1" (see above).
#
#------------------------------------------------------------------------

COMPILE_TCLTK = yes
COMPILE_MESA  = yes
#
# #
# # Do we want a shared library version of Tcl/Tk/Mesa or static?
# # If we want shared then set the following flags to: --enable-shared
# # else set the following flag to: --disable-shared
# #
TCLTK_OPTIONS      = --enable-shared
MESA_TARGET        = linux
#
# #
# # Libraries (dynamic loading)
# #           for shared linking the libraries postfix should be .so
# #           for static linking the libraries postfix should be .a
# #
TCL_LIB     = -L$(TOPDIR)/external/lib -ltcl$(TCL_VER2)
TK_LIB      = -L$(TOPDIR)/external/lib -ltk$(TCL_VER2)
GLU_LIB     = -L$(TOPDIR)/external/lib -lGLU
# GL_LIB      = -L$(TOPDIR)/external/lib -lGL
#
# #
# # Include directories
# #
TCL_INCDIR  = -I$(TOPDIR)/external/src/tcl$(TCL_VER3)/generic
TK_INCDIR   = -I$(TOPDIR)/external/src/tk$(TCL_VER3)/generic
GL_INCDIR   = -I$(TOPDIR)/external/include

#------------------------------------------------------------------------ 

or you can download it from

http://www.ziddu.com/download/13128321/Make.sys.zip.html

Download the file, extract it and save the file "Make.sys" in the folder "XCrySDen-1.*-all"

now in terminal go to the folder XCrySDen-1.*-all and type in the following command..

make all

./xcConfigure

You will be asked a few questions which you can answer.. Like "Do you have a CRYSTAL Package", "Would you like to add xcrysden to Desktop" etc...




Do you have a CRYSTAL-95/98/03 package ([y]es/[n]o): n

Specify printing command (default: lpr -h): lpr

Do you want to enable the "babel" program ([y]es/[n]o): n

Do you want to enable the ImageMagick's "convert" program ([y]es/[n]o): y
Which image conversion program (default: /app/local/bin/convert):

Do you want to enable the "whirlgif" program ([y]es/[n]o): n

Do you want to enable the "mpeg_encode" program ([y]es/[n]o): n
It is possible to change the setting by modifying $HOME/.xcrysden/custom-definitions file.

after that type in

source ~/.bashrc


Some supporting packages for XCrySDen are:

Mplayer Mencoder, openbabel, ImageMagick which you can install by typing in the following in the terminal...

sudo apt-get install mplayer mencoder imagemagick openbabel



Now by clicking on the desktop icon you can see...



If you want to move the installation directory after installation you may need to change the PATH Environmental variables in .bashrc, for that open the terminal from Applications --> Accessories --> Terminal


gedit ~/.bashrc


and change accordingly the line



XCRYSDEN_TOPDIR=/complete_path_to/XCrySDen-1.5.21-src-all


Save it and close and then run in the terminal...


source ~/.bashrc


Please inform me whether this method works or not...

Cheers....


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