Subject: Software annoucement -> HyperSpin.

From: Marcio Cyrillo - pos <[email-masked]>
Date: Mon, 22 Dec 1997 19:39:36 -0200 (BDB)

Dear CCLers,

	The following is the readme of my software. I hope you will enjoy
it as well as send me suggestions and comments.

	Nice holidays for you all,

Marcio Cyrillo

=-------------------------------------------------=
Marcio Cyrillo - http://www.ifi.unicamp.br/~cyrillo
Graduate Student
State University of Campinas - Unicamp
Campinas - SP - Brazil
Applied Physics Department
room 51 - phone +55 19 788 2364 
Alternative e-mail: [email-masked]
=-------------------------------------------------=

-- 

HyperSpin 2.0 (32-bit) for Windows 95
-------------------------------------

2.0.4 December 1997

=====================================================================
Written by Marcio Cyrillo - [email-masked]

This software was developed as part of my master thesis project under
the supervision of Prof. Dr. D.S. Galvao ([email-masked]) at
Gleb Wataghin Institute of Physics, State University of Campinas, 
Brazil.
Supported by the Brazilian Agency CNPq

=====================================================================

What's HyperSpin?
-----------------

	HyperSpin is a full 32-bit DDE client for HyperChem and allows 
conformational search of one or more selected dihedrals. The full phase
space of three dihedrals can be analyzed with xyz text files and 
Mathematica(TM) notebooks to visualize the surfaces being generated.
	Minimization of a selected variable is automatically done with
interpolation. With Molecular Mechanics it is possible to view on-line
graphing of specified variables.
	HyperSpin development started in April 1997. The version zero
was written using Pascal for DOS. Then I moved to Visual Basic 3
and wrote version 1.0 which is a 16-bit interface that can run over
Windows 3.11; However this version has been abandoned with many 
unfixed bugs since I moved to VB 5.0 (professional) which resulted in
the present 32-bit version.

System requirements:
--------------------

	Windows 95 (any language) with English set as default
language on the control panel.

        Resolution 800x600 or greater.

        HyperChem installed. Tests were done with HyperChem 3, 4 and
5.02. The full features are for HC 5.02 (Thanks to evaluation copy
provided by HyperCube). 

Attention:
----------

	HyperSpin is totally free of charge and I intend to keep
it so for all HyperChem users under the condition of proper 
acknowledgments.
	If you publish any material using HyperSpin please cite
the following:

    Real Time Graphical Interface Add-on to HyperChem(TM) (HyperSpin). 
    M. Cyrillo and D.S. Galvao, to be published.

How to get a copy of it?
------------------------
	You can request the software via e-mail: [email-masked]
(subject: "HyperSpin request") or download it directly from the
following web sites:

	- www.hyper.com/support/software/Other/other_index.html
	- www.ifi.unicamp.br/~cyrillo/hyperspin/hspin.html

	In order to provide all bug reports and new releases to 
potencial HyperSpin users, please provide the following information:

        Name:
	e-mail:
	homepage:
	address: (full)
	pc model:
        HyperChem version:

 and send it by e-mail to [email-masked] with the message 
subject "HyperSpin user".  	

 I would appreciate very much if you could send me a postcard from
where you are to the following home address:

	Marcio Cyrillo
	R. Luzitana 1482 apto 23
	Centro, Campinas, SP, Brazil
	CEP 13015.122

Package Components:
-------------------

	HyperSpin package is composed of 5 components that can
be accessed from "Start/Programs/HyperSpin 2.0 (32-bit)" folder on
Windows 95 desktop:

	1. Script Editor
	----------------
	It is the first program you have to run, because it sets
some important ini files to other package components. With Script
Editor you can set all information to generate scripts and set
HyperChem to do a conformational search. 
	In its window you can see three "folders" named as the
following:
	1. Setup HyperSpin calculation
	2. Setup HyperChem calculation
	3. Setup scripts.
	Let us name them Script Editor Folders (SEFs). Click on 
a SEF to switch to it.

	All information within these folders can be saved in HSE files
that are simply text files saved with the option "Edit/Save HSE file" 
and loaded with "Edit/Open HSE file". The getting started section
of this file will explain how to use HyperSpin asking the user to
open some HSE files found in the directory "c:\hspin\samples" and study
their effects. 
	The only thing you have to do in order to get HyperChem ready
for HyperSpin calculations is to fill in all the required fields 
and click the "Go" button (3rd SEF)

	2. HyperGraph
	-------------
	It is available for Molecular Mechanics calculations only.
As HyperSpin executes scripts and calculations are being done, one
is able to see on-line plotting of two selected energy variables.
It has options to manipulate the graphic and HyperSpin results.
	In order to use it one has two alternatives:
	1. By checking the option "Prepare HyperGraph" on the third
SEF. When Script Editor is done, it will automatically run HyperGraph
and connect it to HyperChem
	2. By running it directly and connecting it to HyperChem
manually just before starting any calculation in HyperChem.

	3. Last Calculation Results
	---------------------------
	It simply shows information about the last calculation you
have done with HyperSpin.

	4. LogViewer
	------------
	It is an application to monitor HyperChem logfiles showing
their contents as soon as any changes occur. You can execute it 
directly or by checking the item logfile on the 2nd SEF and then
by clicking the button with the image of "windows explorer" icon in
the up toolbar. 

	5. HyperRemote
	--------------
	Its main window is also composed of three "folders", now 
let us name them HRF. In the first HRF you have what I think is a 
fundamental tool for HyperChem interface developers: the full
control of ALL hyperchem 5.02 DDE messages (future updates can
be made in the file "c:\hspin\remote.ini"). One can read HyperChem
variables and execute DDE commands by simply dbl clicking an element
in the list box that contains DDE messages previously selected in
menus that mimic all HyperChem default menus.
	In the second HRF you have a picture of HyperChem settings
and for versions greater than 4.5 it is possible to on-line monitor
all HyperChem energy variables.
	In the third HRF it is shown the HyperSpin settings. If
you are doing a 2D conformational search for example, it will be
possible to view the values for the dihedrals as they change.

Warning:
--------

	 All these "modules" are still under test. please Report
bugs to:

	 [email-masked] (subject: "bug report")

Getting started:
----------------

	You are going to use HSE files to explore HyperSpin potential.
Althogh HyperSpin is capable to detect many HyperChem initialization
status, I recommend oppening HyperChem and loading some molecule in
its workspace before starting HyperSpin Script Editor. This will be
avoid many undesirable communication problems.
	The molecule we are going to work on is 
"c:\hspin\samples\hyperspin.zmt" but you do not need to load it. 
It will be loaded when you load a HSE file.
	As said before you have to fill in the fields and click the
"Go" button on the 3rd SEF in order to set HyperChem to HyperSpin
calculations. One way to do that is by loading a HSE file and
then clicking "Go". To get in touch with HyperSpin capabilities, 
try out the following HSE files found in the "c:\hspin\samples" 
directory: 

	1. One dihedral search with HyperGraph viewing
	----------------------------------------------
	c:\hspin\samples\hspin.hse

	2. Three dihedral search, one each time. (1D search)
	---------------------------------------------------
	c:\hspin\samples\1D.hse

	3. Two dihedrals in full phase space search. (2D search)
	--------------------------------------------------------
	c:\hspin\samples\2D.hse

	4. Three dihedrals in full phase space search. (3D search)
	----------------------------------------------------------
	c:\hspin\samples\3D.hse

	5. One dihedral search with all conformers being saved
	------------------------------------------------------
	c:\hspin\samples\conformers.hse

	Load them using menu "Edit/Open HSE file" and then click the 
"Go" button.
	In the final of each calculation a HyperSpin window will appear
giving the calculation results and allowing data viewing. Read 
carefully all information provided by it because it will tell you
where to find all files generated by the program in each situation.
	
From the author:
----------------

	I would like to say that I hope you will enjoy the software
as well as feel free to ask me about anything related to it. Please
notice that this is a very preliminary manual version, in a near
future a more complete manual will be available.

Acknowledgments:
----------------

	I am very thankful to Douglas S. Galvao who has brought me 
into the fascinating world of theoretical Chemistry since March 1997 
and encouraged me to develop the softwares we are using in our research
group.
	I would like to thank also Sand Yates from University of
Edinburgh (UK) who first tested the software for me and Krassimir
Stavrev from HyperCube staff for his efforts to make HyperSpin 
available in HyperChem web page.