Subject: SUMMARY: G94 cube files

From: Craig Wilson <[email-masked]>
Date: Mon, 9 Sep 96 16:31:50 BST

Hi CCLers,

A short while ago, I posted a question about transforming the format of the
data obtained from a Gaussian 94 'cube' file.

I received a few replies, including one from the ever-helpful Doug Fox at 
Gaussian. Most people suggested writing a Fortran code to do the work, as set
out in the Gaussian manual. However, one reply pointed to an available program
to do the job.

All of the replies are summarised below, following a copy of the original
posting.

Craig Wilson

--------------------------------------------------------------------------------
ORIGINAL POSTING
--------------------------------------------------------------------------------

Hi everyone,

A colleague of mine has asked me to obtain the electrostatic potential for a
series of molecules using the Gaussian 94 Cube=Potential function. The problem
is the format of the "cube" file. He wants the output to be in the form

<cartesian co-ordinates>	<potential>
	.			     .
	.			     .
	.			     .

whereas the cube file just contains some information about the size of the cube,
and the step size in each direction, along with the potentials. I know that the
cube file contains all the information I need, but I'm not sure how to go
about getting it! Does anyone know of any programs which will allow me to
manipulate cube files and produce output containing cartesian co-ordinates and
potentials, or can anyone offer any tips?

Yours gratefully,

Craig Wilson
--
*******************************************************************************
* Craig Wilson (Ph.D Student)               e-mail: [email-masked]    *
* Dept. of Chemistry                                                          *
* University of Warwick                                                       *
* COVENTRY                           Phone:    01203-523523 ext. 2187   (UK)  *
* CV4 7AL                                                                     * 
* England, UK.                                                                *
*******************************************************************************

--------------------------------------------------------------------------------
REPLIES
--------------------------------------------------------------------------------

From: Omer <[email-masked]>
Organization: Department of Chemistry, Imperial College
X-Mailer: Mozilla 3.0 (X11; I; IRIX 6.2 IP22)
Mime-Version: 1.0
To: [email-masked]
Cc: [email-masked]
Subject: Re: CCL:G:Gaussian 94 cube files
References: <[email-masked]>
Content-Type: text/plain; charset=us-ascii
Content-Transfer-Encoding: 7bit
Status: RO

If you have IRIS Explorer 2.2.2 running on an SGI, the EyeG94cube module
will do what you want. You can get it by ftp from
argon.ch.ic.ac.uk/pub/eyechem/2.2.2/.

Enjoy!

Omer  

-- 
Omer Casher  *Your Web Mechanic*  http://www.ch.ic.ac.uk/omer/     
Department of Chemistry, Imperial College, London SW7 2AY   
+44 171-594-5795  [email-masked]

********************************************************************************

From: Gerd Raether <[email-masked]>
To: [email-masked]
In-Reply-To: <[email-masked]> (message from Craig
	Wilson on Sun, 1 Sep 96 16:03:37 BST)
Subject: Re: CCL:G:Gaussian 94 cube files
Status: RO

Dear Dr. Wilson,

the information content, and a hint how to process it with little
FORTRAN code is described in
the g94-manual under the keyword CUBE. You can transform then the data
readable with e.g. GNUPLOT or MATHEMATICA.

Regards,

Gerd

********************************************************************************

From: Nathaniel (noj) Malcolm <[email-masked]>
Message-Id: <[email-masked]>
Subject: Re: CCL:G:Gaussian 94 cube files
To: [email-masked]
Date: Mon, 2 Sep 96 11:21:08 BST
In-Reply-To: <[email-masked]>; from "Craig Wilson" at Sep 1, 96 4:03 pm
Mailer: Elm [revision: 70.85]
Status: RO

 if you read the manual
(probably the g92 one) it will tell you
how to write a 6 line piece of fortran
to convert to any 'format' you want

if you don't have the manual for g92 , look at the format of the 'cube' file 
d in to a fortran program then simply write out
in your desired format.

of course if you have no fortan compiler this may be a bit tricky

********************************************************************************

From: [email-masked] (Doug Fox)
Subject: CCL:G:Gaussian 94 cube files (fwd)
To: [email-masked]
Date: Mon, 2 Sep 1996 21:25:17 -0400 (EDT)
X-Mailer: ELM [version 2.4 PL24]
Mime-Version: 1.0
Content-Type: text/plain; charset=US-ASCII
Content-Transfer-Encoding: 7bit
Status: RO

   Craig,

   The structure of the G94 cube files is discussed for a couple of pages
in the G94 User's Reference with the Cube keyword.  The easiest is to write
a code in Fortran and some sample loops are given.  You can use this to
read through the G94 generated cube and write one in the order your colleague
wants.  

   I don't have the page number handy but if you have troubles following
things let me know, [email-masked].

  Douglas J. Fox
  Director of Technical Support
  [email-masked]

********************************************************************************
--
*******************************************************************************
* Craig Wilson (Ph.D Student)               e-mail: [email-masked]    *
* Dept. of Chemistry                                                          *
* University of Warwick                                                       *
* COVENTRY                           Phone:    01203-523523 ext. 2187   (UK)  *
* CV4 7AL                                                                     * 
* England, UK.                    "This isn't a soap opera - it's real life!" *
*******************************************************************************