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From: Kai L. <kai...@un...> - 2005-12-06 10:17:21
|
Dear all,
due to the changed building procedure
(from qmake to autotools) it was necessary
to use the autoheader facility within the
GUI/configure.in script - e.g. in order to
tell Qt where to find some icon.png files.
You can use the C-preprocessor macros listed
in the GUI/config.h file in your sources.
1) After a cvs checkout, look into the GUI/README
file and set the EPP_ICONSRC variable as
described.
2) run ./bootstrap in the GUI directory
(this creates the config.h)
3) for all usable macros see the config.h file
4) to use these macros in your sources,
add the follwong lines to you include
directives.
#if HAVE_CONFIG_H
#include <config.h>
#endif
Chears
Kai
--=20
http://echempp.sourceforge.net
Kai Ludwig
Institut f=FCr Organische Chemie
Auf der Morgenstelle 18
72076 T=FCbingen
Tel.: +49-7071-29-73049
Mail: kai...@un...
|
|
From: Bernd S. <ber...@un...> - 2005-11-24 11:39:01
|
Hi all, I have added exception handling to the excitation function code. This did require an additional file, excitationFunctionError.hpp. To get this file, please make a checkout! Best regards Bernd -- ======================================================================= Bernd Speiser Institut f"ur Organische Chemie Auf der Morgenstelle 18 D-72076 T"ubingen Germany phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory) fax: +49-7071-295518 e-mail: ber...@un... Internet: http://www.uni-tuebingen.de/speiser ======================================================================= |
|
From: Kai L. <kai...@un...> - 2005-11-22 10:27:22
|
Hi All, in order to support a high quality graphical output in .ps/.eps formats, I've tested the VTK-4.4 interim release: it works better than the old version. Therefore, please install the VTK-4.4 on your systems... During installation of VTK-4.4 it is important to run cmake in advanced mode and switch the following options to ON: Hybrid library Shared libraries VTK_USE_GL2PS Regards, Kai --=20 http://echempp.sourceforge.net Kai Ludwig Institut f=FCr Organische Chemie Auf der Morgenstelle 18 72076 T=FCbingen Tel.: +49-7071-29-73049 Mail: kai...@un... |
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From: Kai L. <kai...@un...> - 2005-11-14 11:19:59
|
Hi All, in order to compile the cvs tree, you need a new cvs update of the BSUtilities package. Kai --=20 http://echempp.sourceforge.net Kai Ludwig Institut f=FCr Organische Chemie Auf der Morgenstelle 18 72076 T=FCbingen Tel.: +49-7071-29-73049 Mail: kai...@un... |
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From: Kai L. <kai...@un...> - 2005-11-14 10:15:21
|
Hi, in order to get all relevant files and directories, a top-level checkout is necessary. Kai > Hi All, > > -- on the way to a first release -- > > the GUI-Model directory is now > fully controlled by the autotools > (configure,make,make intall). > Thus, we do not longer need the > 'qmake' and project files for this > package. > > I've used the files of the > 'autoqt' project at sourceforge. > The Qt-checkings performed by the > configure script in the GUI-directory > are pasted in the GUI/acsite.m4 file. > So the only thing you have to do is > update your cvs-tree from the top, > run bootstrap + configure (at least in > the GUI directory) and type make. > > Kai > > > > > -- > http://echempp.sourceforge.net > > Kai Ludwig > Institut f=FCr Organische Chemie > Auf der Morgenstelle 18 > 72076 T=FCbingen > Tel.: +49-7071-29-73049 > Mail: kai...@un... > > > ------------------------------------------------------- > SF.Net email is sponsored by: > Tame your development challenges with Apache's Geronimo App Server. > Download > it for free - -and be entered to win a 42" plasma tv or your very own > Sony(tm)PSP. Click here to play: http://sourceforge.net/geronimo.php > _______________________________________________ > Echempp-devel mailing list > Ech...@li... > https://lists.sourceforge.net/lists/listinfo/echempp-devel > --=20 http://echempp.sourceforge.net Kai Ludwig Institut f=FCr Organische Chemie Auf der Morgenstelle 18 72076 T=FCbingen Tel.: +49-7071-29-73049 Mail: kai...@un... |
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From: Kai L. <kai...@un...> - 2005-11-09 18:34:24
|
Hi All, -- on the way to a first release -- the GUI-Model directory is now fully controlled by the autotools (configure,make,make intall). Thus, we do not longer need the 'qmake' and project files for this package. I've used the files of the 'autoqt' project at sourceforge. The Qt-checkings performed by the configure script in the GUI-directory are pasted in the GUI/acsite.m4 file. So the only thing you have to do is update your cvs-tree from the top, run bootstrap + configure (at least in the GUI directory) and type make. Kai --=20 http://echempp.sourceforge.net Kai Ludwig Institut f=FCr Organische Chemie Auf der Morgenstelle 18 72076 T=FCbingen Tel.: +49-7071-29-73049 Mail: kai...@un... |
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From: <ber...@t-...> - 2005-09-19 16:56:14
|
Bernd Speiser wrote: > Dear all, > I have just uploaded a new version of the excitation function/ segment > module to the cvs server. > This includes some rudimentary save load functionality (not yet to be > used, really) and Isabel's implementation of the PowerExponential segments. > If you checkout this version, and you have trouble compiling, please let > me know. You will need a file xmlwriter.h in your search path. This is > code derived from a file at `CodeProject', but I had to adjust it to our > needs, and to conform with gcc (as we use it). I have installed this at > the moment on our local machines, but we plan to include this into the > EChem++ distribution. This can only be done next week. In the meantime, > if you need the xmlwriter.h file, please send me an e-mail, and I will > provide you with it. As a follow up to the above mail: I have included the xmlwriter classes into BSUtilities. The most recent version of this library should be downloaded from cvs (http://sourceforge.net/projects/quantity). Do not download the package (version 0.4). The addition is only in the cvs version by now. It will later be in version 0.5. Bernd -- ======================================================================= Bernd Speiser Institut f"ur Organische Chemie Auf der Morgenstelle 18 D-72076 T"ubingen Germany phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory) fax: +49-7071-295518 e-mail: ber...@un... Internet: http://www.uni-tuebingen.de/speiser ======================================================================= |
|
From: Bernd S. <ber...@un...> - 2005-09-15 11:25:11
|
Dear all, I have just uploaded a new version of the excitation function/ segment module to the cvs server. This includes some rudimentary save load functionality (not yet to be used, really) and Isabel's implementation of the PowerExponential segments. If you checkout this version, and you have trouble compiling, please let me know. You will need a file xmlwriter.h in your search path. This is code derived from a file at `CodeProject', but I had to adjust it to our needs, and to conform with gcc (as we use it). I have installed this at the moment on our local machines, but we plan to include this into the EChem++ distribution. This can only be done next week. In the meantime, if you need the xmlwriter.h file, please send me an e-mail, and I will provide you with it. Best regards Bernd -- ======================================================================= Bernd Speiser Institut f"ur Organische Chemie Auf der Morgenstelle 18 D-72076 T"ubingen Germany phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory) fax: +49-7071-295518 e-mail: ber...@un... Internet: http://www.uni-tuebingen.de/speiser ======================================================================= |
|
From: <ber...@t-...> - 2005-08-30 19:35:58
|
Kai Ludwig wrote: >>please download the latest cvs version of ExcitationFunction, which >>contains a rearranged template instationtion scheme, segment.cpp has >>been deleted and the Makefile.am has been changed accordingly. >>Consequently, please do a bootstrap/configure after downloading and >>before recompiling. > > > Remark: > > Note that a bootstrap/configure is not necessary, > since only the Makefile.am is changed. > A simple 'make' should be enough --> this will > cause a single 'autmake' command before compilation. OK! Bernd -- ======================================================================= Bernd Speiser Institut f"ur Organische Chemie Auf der Morgenstelle 18 D-72076 T"ubingen Germany phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory) fax: +49-7071-295518 e-mail: ber...@un... Internet: http://www.uni-tuebingen.de/speiser ======================================================================= |
|
From: Kai L. <kai...@un...> - 2005-08-30 12:57:33
|
> please download the latest cvs version of ExcitationFunction, which > contains a rearranged template instationtion scheme, segment.cpp has > been deleted and the Makefile.am has been changed accordingly. > Consequently, please do a bootstrap/configure after downloading and > before recompiling. Remark: Note that a bootstrap/configure is not necessary, since only the Makefile.am is changed. A simple 'make' should be enough --> this will cause a single 'autmake' command before compilation. Regards, Kai --=20 http://echempp.sourceforge.net Kai Ludwig Institut f=FCr Organische Chemie Auf der Morgenstelle 18 72076 T=FCbingen Tel.: +49-7071-29-73049 Mail: kai...@un... |
|
From: <ber...@t-...> - 2005-08-29 17:46:02
|
Dear all, please download the latest cvs version of ExcitationFunction, which contains a rearranged template instationtion scheme, segment.cpp has been deleted and the Makefile.am has been changed accordingly. Consequently, please do a bootstrap/configure after downloading and before recompiling. This change was necessary to allow further work on the save/load mechanism. Regards Bernd -- ======================================================================= Bernd Speiser Institut f"ur Organische Chemie Auf der Morgenstelle 18 D-72076 T"ubingen Germany phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory) fax: +49-7071-295518 e-mail: ber...@un... Internet: http://www.uni-tuebingen.de/speiser ======================================================================= |
|
From: <ber...@t-...> - 2005-08-28 18:17:52
|
Dear all, I started the implementation of a SegmentFactory, which can generate segments given a string defining the type of the segment. This would be needed for loading segment information from a file. Here is a preliminary status report. I started with the Loki::Factory template of Alexandrescu. Unfortunately, as we can expect, not everything is straightforward, when we apply this to Segments. First of all, the segment classes are templates (D and I are the parameters!). This means that the registration of the segment with the factory and the definition of the ID string must also be templated. I have not yet solved this problem in a fully satisfying way, but I can indeed do registration. A second problem will be that the create member function (which actually generates the new object according to the string ID) in our case needs a parameter (i.e., the istream from which it can get additional information about the object to be built - namely the segment parameters). This is not possible in the Loki::Factory implementation. I'll continue with this. Regards Bernd -- ======================================================================= Bernd Speiser Institut f"ur Organische Chemie Auf der Morgenstelle 18 D-72076 T"ubingen Germany phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory) fax: +49-7071-295518 e-mail: ber...@un... Internet: http://www.uni-tuebingen.de/speiser ======================================================================= |
|
From: <ber...@t-...> - 2005-08-25 19:44:43
|
Hi, I thought a bit more about the problem of `outside' storage of segments (and possibly other classes) and reading of such storage. In principle, we want to `save' and `load' information in a textual way. I suggest that we call the corresponding functions like that. Then, we have two problems which have to be solved: (1) which techniques will allow us to generate an object of the desired type when loading information? I think that Alexandresu's Factory template will help us a lot. Among other things, this template implements a function which generates an object of a certain type, when the type is coded by an ID of type say int (or better: char *). Thus, each type which is desired to be generated has its distinct ID (for example, each segment type must be coded into something exactly denoting its type). This object (concrete product of the factory) is returned as a pointer to its base class (abstract product). The ID code is stored in the file. Hopefully, this procedure will do. We will have to add some functions to each segment type, but that should be possible. I'm afraid that I will have to do a similar thing for the Quantities library, because similar information is needed for the various quantity parameters `inside' the segment. And this brings us to the next question: (2) what do we want to save and in which format? Here, I recommend (taking up some earlier discussion with Kai) to use some XML extension, say `echemML' or `echeML'. I don't know too much about XML, but what I read tells me that this should give us a structured way to store and retrieve information. There are even C++ parser classes which read XML code and generate a parse tree from it (see: http://www.grinninglizard.com/tinyxml/index.html). I have, however, no idea how complicated it is to implement something like that. Best regards Bernd -- ======================================================================= Bernd Speiser Institut f"ur Organische Chemie Auf der Morgenstelle 18 D-72076 T"ubingen Germany phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory) fax: +49-7071-295518 e-mail: ber...@un... Internet: http://www.uni-tuebingen.de/speiser ======================================================================= |
|
From: <ber...@t-...> - 2005-08-25 08:22:48
|
Kai Ludwig wrote: Dear all, > Maybe, we could think about a concept within > the excitation function class that provides > detailed informations about the stored segments? Alexandrescu's Loki library has a Factory template, which is specifically designed to solve the problem of generating objects when the information of which derived class the objects belongs to is given in a way that can not be directly used. This is what we have here: we could read some name (e.g. in the form of a string) of the segment type to be generated from storage and would have to give this to a `new' statement in the form of a class name. The factory template does this. As mentioned, I'll bring the Alexandrescu book on Friday. Best regards Bernd -- ======================================================================= Bernd Speiser Institut f"ur Organische Chemie Auf der Morgenstelle 18 D-72076 T"ubingen Germany phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory) fax: +49-7071-295518 e-mail: ber...@un... Internet: http://www.uni-tuebingen.de/speiser ======================================================================= |
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From: Bernd S. <ber...@un...> - 2005-08-24 14:11:07
|
Alain Millers wrote:
>> see the Alexandrescu book! He gives some possible solutions, but
>> probably none of them is optimal.
>> Bernd
>>
> is a copy of this book online avaible? or at least the needed pages to
> solve this problem?
> alain
There is a web site (maybe check in google under A. Alexandrescu).
The exact reference in bibtex format is
@book{Alexandrescu_2001,
author = {A. Alexandrescu},
title = {Modern C++ Design. Generic Programming and Design Patterns
Applied},
publisher = {Addison-Wesley},
address = {Boston},
year = {2001},
projects = {EChem++},
checked = {+},
copy = {BS Bu205}
}
I have a copy and will bring it on Friday
Bernd
--
=======================================================================
Bernd Speiser
Institut f"ur Organische Chemie
Auf der Morgenstelle 18
D-72076 T"ubingen
Germany
phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory)
fax: +49-7071-295518
e-mail: ber...@un...
Internet: http://www.uni-tuebingen.de/speiser
=======================================================================
|
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From: Bernd S. <ber...@un...> - 2005-08-24 12:25:36
|
Kai Ludwig wrote: > Hi All, > > during the implementation of the GUI classes > for excitation functions, the question arised > how to save/load an excitation function in a > data file. > > The problem is that in general the special > type of segment within an excitation function > is not known (wee treat them with a general > DISegment pointer). > Thus, the information needed to create a segment > (initial potentials, phase shifts etc. ) is lost. > > When we save an excitation function to a > data file, the information should be stored > somewhere, in order to recreate the different > segments while loading the data file. > > Maybe, we could think about a concept within > the excitation function class that provides > detailed informations about the stored segments? > > Any ideas? > > Kai > see the Alexandrescu book! He gives some possible solutions, but probably none of them is optimal. Bernd -- ======================================================================= Bernd Speiser Institut f"ur Organische Chemie Auf der Morgenstelle 18 D-72076 T"ubingen Germany phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory) fax: +49-7071-295518 e-mail: ber...@un... Internet: http://www.uni-tuebingen.de/speiser ======================================================================= |
|
From: Kai L. <kai...@un...> - 2005-08-24 11:22:31
|
Hi All, during the implementation of the GUI classes for excitation functions, the question arised how to save/load an excitation function in a data file. The problem is that in general the special type of segment within an excitation function is not known (wee treat them with a general DISegment pointer). Thus, the information needed to create a segment (initial potentials, phase shifts etc. ) is lost. When we save an excitation function to a data file, the information should be stored somewhere, in order to recreate the different segments while loading the data file. Maybe, we could think about a concept within the excitation function class that provides detailed informations about the stored segments? Any ideas? Kai --=20 http://echempp.sourceforge.net Kai Ludwig Institut f=FCr Organische Chemie Auf der Morgenstelle 18 72076 T=FCbingen Tel.: +49-7071-29-73049 Mail: kai...@un... |
|
From: Kai L. <kai...@un...> - 2005-06-13 15:09:07
|
Hi Alain, today, I've tested the new CVS-version. The project file works well! I've changed something in the constructor of the ExperimentMainWindow.cpp file and committed it to the cvs-server. Now, it builds/checks the '~/echempp' '~/echempp/data' '~/echempp/.internals' directories (instead of '~/.echempp') in the users home directory at launch time. Please point all 'file load' and 'file save' dialogs to the directory '~/echempp/data'. Regards, Kai --=20 http://echempp.sourceforge.net Kai Ludwig Institut f=FCr Organische Chemie Auf der Morgenstelle 18 72076 T=FCbingen Tel.: +49-7071-29-73049 Mail: kai...@un... |
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From: Martin B. <mar...@in...> - 2005-06-03 09:37:22
|
Hi, I agree as well. I suppose, using a dedicated path by Alain was only during the development stage in order to avoid complications. To be honest, it should be clear for a student of Computer Science not to use this way in the final version..... ;). I'm sure, that's the case for Alain. Regards Martin Bernd Speiser wrote: > Kai Ludwig wrote: > > Hi, > > I haven't seen the GUI yet, but am looking forward to have it installed. > >> In the EChempp.pro project file, you're using >> absolute pathnames to your local installation >> environment. At least for the external libraries, >> you could change this into $(ENV_VAR_NAME) statements. >> E.g. for the BSUtilities library, use >> >> $(BSUTILITIESSRC) instead of '/usr/local/src/quant/BSUtilities' >> >> and >> >> -L$(BSUTILITIESLIB) -lBSUtilities instead of '-lBSUtilities' >> >> For our EChem++ libraries, you could >> use the paths with respect to the echempp >> cvs tree (see the model.pro project file). > > Yes, I agree, this is important and should be changed by Alain, since > those people who download the code might have a totally different file > directory tree! > Regards > Bernd > -- ************************************************************************** Dr. Martin Bogdan * Tel: (49) 7071 2974015 Wilhelm Schickard Institut * Fax: (49) 7071 29 5062 Universitaet Tuebingen * E-mail: bogdan@ Sand 13, D-72076 Tuebingen, Germany * informatik.uni-tuebingen.de ************************************************************************** http://www-ti.informatik.uni-tuebingen.de/~bogdan/ http://www.NeuroTeam.de ************************************************************************** 'Homo sum; humani nil me alienum puto' (Terenz) 'Nihil est ab omni parte beatum' (Horaz) 'Life's still long, as the lemming said' (Ian Anderson) ************************************************************************** |
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From: Bernd S. <ber...@un...> - 2005-06-03 09:26:59
|
Kai Ludwig wrote: Hi, I haven't seen the GUI yet, but am looking forward to have it installed. > In the EChempp.pro project file, you're using > absolute pathnames to your local installation > environment. At least for the external libraries, > you could change this into $(ENV_VAR_NAME) statements. > E.g. for the BSUtilities library, use > > $(BSUTILITIESSRC) instead of '/usr/local/src/quant/BSUtilities' > > and > > -L$(BSUTILITIESLIB) -lBSUtilities instead of '-lBSUtilities' > > For our EChem++ libraries, you could > use the paths with respect to the echempp > cvs tree (see the model.pro project file). Yes, I agree, this is important and should be changed by Alain, since those people who download the code might have a totally different file directory tree! Regards Bernd -- =================================================================== Bernd Speiser Institut f"ur Organische Chemie Auf der Morgenstelle 18 D-72076 T"ubingen Germany phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory) fax: +49-7071-295518 e-mail: ber...@un... Internet: http://www.uni-tuebingen.de/speiser =================================================================== |
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From: Kai L. <kai...@un...> - 2005-06-03 09:10:05
|
Hello Alain, I've just tested your ExcitationFunction GUI. First let me say: nice job! However, there is a technical point you've to think of: In the EChempp.pro project file, you're using absolute pathnames to your local installation environment. At least for the external libraries, you could change this into $(ENV_VAR_NAME) statements. E.g. for the BSUtilities library, use $(BSUTILITIESSRC) instead of '/usr/local/src/quant/BSUtilities' and -L$(BSUTILITIESLIB) -lBSUtilities instead of '-lBSUtilities' For our EChem++ libraries, you could use the paths with respect to the echempp cvs tree (see the model.pro project file). I guess, you have the complete tree already installed? Thanks, Kai --=20 http://echempp.sourceforge.net Kai Ludwig Institut f=FCr Organische Chemie Auf der Morgenstelle 18 72076 T=FCbingen Tel.: +49-7071-29-73049 Mail: kai...@un... |
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From: Bernd S. <ber...@un...> - 2005-03-14 09:55:19
|
Hi, Kai and I have just added some additional information to the Quantities build process. Since this has implications on EChem++ developers, I am sending this to both lists! The most recent version is located on the cvs server. The new options are explained in the README and README_FIRST files, as well as in the on-line documentation. Please read carefully. In particular, the default settings for the optimize option has been changed, and a new option for switching on the Werror flag of the gcc compiler have been added. While devleoping Quantities, you should use --disable-optimize and --enable-Werror when configuring the package. When you just use Quantities, you may keep the default values. Apart from this, the newest version has some bug fixes and minor improvements in the code. Have fun. Best regards Bernd -- =================================================================== Bernd Speiser Institut f"ur Organische Chemie Auf der Morgenstelle 18 D-72076 T"ubingen Germany phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory) fax: +49-7071-295518 e-mail: ber...@un... Internet: http://www.uni-tuebingen.de/speiser =================================================================== |
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From: <ber...@t-...> - 2005-03-11 16:56:48
|
Hi, after including the new --enable-optimize flag into the autotool support for the Quantities library, I checked the compiler flags used. I find that a flag that I used to have in my old makefiles was -Werror. This makes all warnings to errors. I always thought it a good idea to get even all warnings wiped out, and possibly have cleaner code than without that flag (see also Alexandrescu and Sutter's comment: `The compiler is your friend'). There might be some reason for taking this out (e.g., some of you have some nasty problem with a warning which you may NOT be flagged as error ...), but let's discuss the various possibilities. I would vote in favor of the stricter flag, i.e. including -Werror. Regards Bernd -- ======================================================================= Bernd Speiser Institut f"ur Organische Chemie Auf der Morgenstelle 18 D-72076 T"ubingen Germany phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory) fax: +49-7071-295518 e-mail: ber...@un... Internet: http://www.uni-tuebingen.de/speiser ======================================================================= |
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From: Bernd S. <ber...@un...> - 2005-03-07 15:05:13
|
Hi all, according to Kai's suggestions I have changed the recent namespace naming scheme in Quantities into yet a new one: Symbols for the individual PhysicalQuantitie Xxx are now in namespaces xxx (lower case, without underscore), respectively. Sorry for the inconvenience. I hope that now some of the linking problems will disappear. Please let me know. Also, the Experiment and ExcitationFunction code has been adapted to these changes. Furthermore, a PowerEtSegment has been added for the sake of Alain's GUI. Best regards and have fun Bernd -- =================================================================== Bernd Speiser Institut f"ur Organische Chemie Auf der Morgenstelle 18 D-72076 T"ubingen Germany phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory) fax: +49-7071-295518 e-mail: ber...@un... Internet: http://www.uni-tuebingen.de/speiser =================================================================== |
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From: <ber...@t-...> - 2005-03-05 15:19:35
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Dear all, I have just uploaded to the cvs server additions to the excitation function code, which now allows also the use of the PowerSegment with the new, improved Quantities library. You should also update the Quantities and BSUtilities code to the most recent cvs version, since I did some bug fixes there. Of course, these two packages must be correctly installed before use. Please use and test the new excitation function possibilities. Have fun! Bernd -- ======================================================================= Bernd Speiser Institut f"ur Organische Chemie Auf der Morgenstelle 18 D-72076 T"ubingen Germany phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory) fax: +49-7071-295518 e-mail: ber...@un... Internet: http://www.uni-tuebingen.de/speiser ======================================================================= |
