The CCP1 Graphical User Interface FAQ
This is the CCP1GUI FAQ ( Frequently Asked/Answered Questions
). It's aim is to provide a first port of call where users can come to
look for answers if they hit problems running the CCP1GUI. It will be
kept as a single flat-file html file, with the idea being that you can
use our browsers search functionality to search through it for
keywords relating to the problem you are having.
The FAQ's are also organised into sections so that you can search
in a patricular section to see if the issue you are experiencing is
addressed there.
- General
- What is the CCP1GUI?
- Display problems with Windows NT?
- Installation
General
What is the CCP1GUI
The CCP1GUI project aims to develop a free, extensible Graphical
User Interface to various computational chemistry codes developed by
the worldwide academic community, with an emphasis on ab initio
Quantum Chemistry codes.
Display problems with
Windows NT?
We have found that on our Windows NT systems it has been necessary
to
change the number of colours (choose Start -> Settings ->
control
panels -> Display)
i.e. 1677216) - with the default the atom picking didn't work
properly.
Installation
Applicable to all Platforms
Where can I download the CCP1GUI?
The CCP1GUI can be downloaded from the CCP1GUI's page on sourceforge or
from the ftp site of the
Quantum Chemistry group at Daresbury Laboratory.
How do I get CVS read access to the
CCP1GUI repository?
The CCP1GUI cvs repository is hosted by Sourceforge. Sourceforge
have created some detailed documentation on using cvs to access their
repositories, which you can find here.
It is, however, somewhat long, so or the impatient amongst you, the
two steps you need to go through to get the source code are:
- Log in with the command:
|
cvs -d:pserver:anonymous@ccp1gui.cvs.sourceforge.net:/cvsroot/ccp1gui login
|
If prompted for password, just hit the enter key.
- Check out the source:
|
cvs -d:pserver:anonymous@ccp1gui.cvs.sourceforge.net:/cvsroot/ccp1gui co -P ccp1gui
|
Linux / Unix
Windows
How do I set my PYTHONPATH
environment variable under Windows?
To set the PYTHONPATH variable go to Control Panel
->
System-> Advanced and click the 'Environment
Variables' button. In the 'System Variables' panel that
appears, click New and enter PYTHONPATH in the
'Variable Name' field. In the 'Variable Value' field
enter
the string corresponding to the path of the directories you wish to
include in your PYTHONPATH. For the CCP1GUI this should include
the following paths:
- <python_prefix>\ccp1gui
- <vtk_prefix>\vtk42\Wrapping\Python
- <vtk_prefix>\vtk42\bin
where <python_prefix> is the path to your
ccp1gui directory, and <vtk_prefix>, the path
to wherever you have installed vtk.
If your operating system is installed on your C: drive and
you have put all the programs in their default locations, your
PYTHONPATH will be the following:
|
c:\ccp1gui;c:\Program Files\vtk42\Wrapping\Python;c:\Program Files\vtk42\bin
|
How does the batch file work on
Windows?
The batch file sets up the 'environment' that the CCP1GUI runs in,
so if this is set up incorrectly, the CCP1GUI may not find all of the
files that it needs.
The batch file is displayed below (the purple line numbers are just
there to aid explanation and don't appear in the file proper):
1. %0\ |
2. cd %0\. |
3. set ROOTDIR =%CD% |
4. set PATH=%PATH%; %ROOTDIR%\vtk42\bin |
5. set PYTHONPATH=%PYTHONPATH%; %ROOTDIR%\python_dev |
6. set PYTHONPATH=%PYTHONPATH%; %ROOTDIR%\vtk42\Wrapping\Python |
7. set PYTHONPATH=%PYTHONPATH%; %ROOTDIR%\vtk42\bin |
8. set PYTHONPATH=%PYTHONPATH%; %ROOTDIR%\Numeric |
9. set PYTHONPATH=%PYTHONPATH%; %ROOTDIR% |
10. c:\python21\python.exe " %ROOTDIR%\python_dev\tkmolview\vtkgraph.py" %1 |
In a batch file, the argument %0\ refers
to the batch file itself, so the first two lines ensure that the
CCP1GUI is run from the main installation directory. Line 3 then sets
the variable ROOTDIR to signify this directory (this is done so
that all other directory paths are relative to this directory, so you
can install the CCP1GUI whereever you wish).
Line 4 appends the directory containing the VTK library files to
the PATH environment variable . If you have installed your VTK
library files elseswhere, you will need to change this.
Lines 5 to 9 build up the PYTHONPATH environment variable,
which tells python where to find the files it needs. If you have
installed VTK or Numeric or any of the other modules somewhere else
you will need to change the lines accordingly.
Line 10 runs the CCP1GUI using Python version 2.1, which it expects
to find installed in the folder C:\Python21 If you have
installed Python2.1 elsewhere, then change this line.
Mac OSX
