The Background to Interprobe Chemical Services and INTERCHEM
History of INTERPROBE
Policies of INTERPROBE
Charging for software
Distributing the source code
What the INTERCHEM license provides
Choice of hardware
Programming style
Program maintenance policy
INTERPROBE CHEMICAL SERVICES exists today as a vehicle for distributing
Molecular Modelling software.
It had a forerunner in INTERPROBE CHEMICAL SERVICES Ltd; a
Limited Liability Company set up by the University of Strathclyde in
1985 to market the original version of INTERCHEM. There were two
directors of this company;- Dr. Robin Breckenridge and Dr. Peter Bladon
(who is writing all of this). Both were employed by the University at
the time . Subsequently Robin left the University to go and work first
for CNRS at Gif-sur-Yvette in France, and later at Sandoz Pharma in
Basel Switzerland. The company INTERPROBE was wound up in 1990. In 1991
Peter Bladon retired from the University although he still retains an
honorary appointment.
Collaboration continued between the two directors of the former company
, and the result was the new version of INTERCHEM, a version entirely
rewritten specifically for Silicon Graphics Inc. workstations. When it
came to distributing this program the name INTERPROBE CHEMICAL
SERVICES was retained for the "sole trader" organisation
.
Operating in this way means that overhead expenses are kept to a
minimum and so the price of the software can be kept low.
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Why charge for INTERCHEM?.
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The charges are needed to pay for the maintenance of the machines on
which INTERCHEM is developed. These are not funded by a University nor
by any other form of public money; they do need maintenance and they
will eventually have to be replaced. Some newly acquired machines have
been provided as generous gifts from my friend Dr. John Gorton.
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Why not charge more for INTERCHEM?
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Well the thought is attractive and it is possible that too low a price
tends to make the product look cheap and nasty. However, on balance
setting the price as low as it is, should be a deterance. No charge is
made to academic, charitable, or other not-for-profit orgaisations. The
aim of INTERPROBE is to make molecular modelling available to as many
chemists as possible.
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What about the parts of the software not owned by INTERPROBE?
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Certain parts of the software (programs and data) which are included in
the INTERCHEM package owe their origins to other people or
organisations. Some of these items have been generously placed in the
public domain by their authors (e.g. MOPAC 6.0 written
by Dr. J. J. P. Stewart, and Dr. M. L. Connolly's dot-surface program
MS). In other cases (e.g. the NCI and PIR databases) the
copyright owners allow others to distribute them, usually with the
stipulation that no charge is made for the data. When distributed with
INTERCHEM these items are provided free of charge. In line with this,
these items will be provided without charge to anyone who requests
them.
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Why distribute the source code?
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There are several reasons for doing so:-
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When the user has the source code to hand, it is possible to recompile
the program if, for example, a change in the operating system requires
it.
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It is also possible for the user to make additions or local
alterations.
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It also allows the user to know exactly what the software does;
descriptions of the algorithm are not always adequate in this respect.
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With this knowledge a user can return informed criticism to the
software developer, when, for example, errors occur (but not too often
we hope).
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It is sometimes the case, that compilers are not available on a
workstation; for this reason, executable versions of the programs are
now supplied as well.
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The software is copyright
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Although the source code is provided; there are certain restrictions on
its use.
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Amongst other things.a purchaser or user is not allowed to make use of
a verbatim copy of the code in his or her own program and offer it for
sale, or otherwise pass it off as his or her own work.
-
However a purchaser of INTERCHEM may make use of the information which
a knowledge of the source code provides for any
legitimate purpose within his or her own organisation.
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The INTERCHEM system is distributed under a site license
agreement.
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This means that the purchaser of the license can allow his or her
immediate associates to use the programs.
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It implies that the purchaser should be able to exercise control over
what happens to the programs.
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In particular associates of the licensee should be made aware of the
copyright provisions attached to the programs.
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The programs may be mounted on as many machines as desired, so long as
they are under the licensees control.
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The License exists in perpetuity
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This means that it lasts for ever!
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It also means that there is no annual fee to be paid.
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However, since the initial cost is so low, there is no entitlement to
updates; if you want to get the most up-to-date version, you should
purchase another license.
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Why choose to use SGI hardware to mount INTERCHEM?
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The short answer is because it probably provided the best graphics
available when INTERCHEM was developed in the decade 1990 to 2000.
Today comparable graphics facilities are available as standard
equipment on sommodity computers.
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Today there is choice between SGI and Microsoft Windows© platforms.
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Why choose to write INTERCHEM in Fortran?
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C++ was not available when the conversion of the program to SGI
hardware was started.
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C did not seem to offer any advantages at that time.
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We have been able to do everything needed using Fortran with the
exception of handling special fonts (which are programmed in C).
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Fortran-77 is widely available and understood, and is a stable
language.
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Choice of language is probably not as important as style of
programming. Everything necessary has been done to make the code as
modular and as readable as possible. The extensive comments are, we
hope, written in English understandable by all; they are not just
amusing or cryptic asides by the programmer.
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Why are the pop-up menus in INTERCHEM and the other programs so
verbose?
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This is deliberate. They are designed to be as explicit as possible.
For the same reason the "fixed" menus are also verbose (but
here there is a space limitation and some are perhaps not as explicit
as we would wish).
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The programs are iconoclastic (this means they do not have icons). This
is because, in the opinion of the program designer at least, the icons
which appear around the windows in many computer programs are
frequently open to misinterpretation, particularly by people with
different cultural backgrounds from that of the designer.
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One advantage of the Windows© platform is that "Help
Balloons" can be attached transiently to buttons in menus
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Although purchase of an INTERCHEM license gives no entitlement to
automatic updates of the software, INTERPROBE CHEMICAL SERVICES will as
far as possible give help in correcting any errors that are discovered,
and in mounting and fine-tuning of the software.
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Licensees and users are always welcome to telephone for advice, and
help can be given by telephone, fax, or email.
Peter Bladon
INTERPROBE CHEMICAL SERVICES
Lenzie
Glasgow G66 4HX
Scotland
UK
Telephone: 0141-578-1109 (+44-141-578-1109)
Facsimile: 0141-776-7712 (+44-141-776-7712)
email:- cbas25@strath.ac.uk
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Revised 18th June 2007