Z-matrix editor

Development
1

Hi,

Recently Marcus wrote about z-matrix editor, which was removed from 1.0 release. Was any GUI written for it? I’ve found only ZMatrix class in sources.

–
Regards,
Konstantin

2

Recently Marcus wrote about z-matrix editor, which was removed from 1.0 release. Was any GUI written for it? I’ve found only ZMatrix class in sources.

It’s in tools/ in the master git branch. We assigned it as a tool so the user could click on atoms to reassign them, and so the tool could label each atom in the entry (e.g., like clickmeasuretool).

If you’re interested in taking it up, I can probably help guide you. It’s Marcus’ code, but I know the design and the goals.

Hope that helps,
-Geoff

3

How to activate it? It doesn’t appear in toolbar and list of plugins, but all code seems to be in the place

11.11.09, 07:30, “Geoffrey Hutchison” geoff.hutchison@gmail.com:

Recently Marcus wrote about z-matrix editor, which was removed from 1.0 release. Was any GUI written for it? I’ve found only ZMatrix class in sources.
It’s in tools/ in the master git branch. We assigned it as a tool so the user could click on atoms to reassign them, and so the tool could label each atom in the entry (e.g., like clickmeasuretool).
If you’re interested in taking it up, I can probably help guide you. It’s Marcus’ code, but I know the design and the goals.
Hope that helps,
-Geoff

–
Regards,
Konstantin

4

Hi,

I did it by editing the CMakeLists.txt file in the
src/avogadro/libavogadro/src/tools to

#option(ENABLE_ZMATRIX_TOOL “Enable the z-matrix tool (experimental)” ON)
#if(ENABLE_ZMATRIX_TOOL)

zmatrixtool

set(zmatrixtool_SRCS zmatrixtool.cpp zmatrixdialog.cpp zmatrixmodel.cpp)
avogadro_plugin(zmatrixtool
“${zmatrixtool_SRCS}”
zmatrixdialog.ui;zmatrixtool.qrc)
#endif(ENABLE_ZMATRIX_TOOL)

I simply commented out the option and the if-statement.

Casper

On Wed, Nov 11, 2009 at 1:42 PM, Konstantin Tokarev annulen@yandex.ruwrote:

How to activate it? It doesn’t appear in toolbar and list of plugins, but
all code seems to be in the place

11.11.09, 07:30, “Geoffrey Hutchison” geoff.hutchison@gmail.com:

Recently Marcus wrote about z-matrix editor, which was removed from 1.0
release. Was any GUI written for it? I’ve found only ZMatrix class in
sources.
It’s in tools/ in the master git branch. We assigned it as a tool so the
user could click on atoms to reassign them, and so the tool could label each
atom in the entry (e.g., like clickmeasuretool).
If you’re interested in taking it up, I can probably help guide you. It’s
Marcus’ code, but I know the design and the goals.
Hope that helps,
-Geoff

–
Regards,
Konstantin

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5

I did it by editing the CMakeLists.txt file in the src/avogadro/libavogadro/src/tools to

#option(ENABLE_ZMATRIX_TOOL “Enable the z-matrix tool (experimental)” ON)
#if(ENABLE_ZMATRIX_TOOL)

Yes, now that trunk is “developmental” it’s time to take that option out and finish the tool.

Thanks,
-Geoff

6

I think good example to follow is Z-Matrix editor of Molden (in sense of functionality, not look&feel:)

Regards,
Konstantin