Le samedi 09 août 2008 à 10:54 +0200, Filippo Bovo a écrit : > Thank you very much!!! > I will try this algorithm this afternoon, then I will say if it works. > > ( Oh, two atoms have the same coordinates...the last has to be 0 0.5 > 0...a copy and paste mistake! :-) ) > > The reason I use this program is that I'm doing a university work > on hexagonal and cubic ice simulations and properties and I was trying > to rappresent them in a window to have some images (the coordinates I > wrote in the email are the coordinates of a regular hexagon...just to > have something to plot in the window).
Ths easiest way is to use Gnome Crystal. I join a file for cubic ice I use with my students. If you are able to install by yourself a 0.9.x version, you might also import cif files. > I have some other short questions: > 1. How can I rappresent a bond (i.e.: the bonds that the oxygen > has with the two hydorgen atoms) in the window? Just add the hydrogen atoms, the framework adds the bonds automatically. > 1. How can I save the image I have in the window in a format > like .jpg? Use Gnome Crystal, it has this feature. Otherwise, You might use the gcu::CrystalDoc class, add atoms and bonds, and you can use the GLView::SaveAsImage method, but its much easier to use the existing program. > 1. You said that this library would stay unused outside of the > Gnome Chemistry Utils. So which library would you suggest me > to use? I don't say it should stay unused, but nobody tried to use it for years except me for GChemPaint, so that I thought it was not useful to keep installing the development files now that GChemPaint is included in the tarball (0.9.x or later), so that packagers life might be a bit easier. If anybody wants to use it, I can easily restore the functionality (just need to add the pc file (for pkg-config)). > Thank you very much for the answers!! > > Best regards, > Filippo > > > On 09/08/2008, Jean Bréfort <[EMAIL PROTECTED]> wrote: > Le samedi 09 août 2008 à 09:36 +0200, Filippo Bovo a écrit : > > My Goal: > > I have an array of vectors. Every vector contains the > coordinates in > > the 3d space: x, y, z. I want to plot them in the gtk > window. > > > > How do I do this? > > > > Observations: > > 1. The reason I used CrystalAtom class and not simply > the > > Atom class is that it has the same basic use of the > Atom > > one but has many related member functions. I did not > thought > > to miller indexes so I don't want to express the > coordinates > > with numbers between 0 and 1. > > To make things simpler I can use Atom class if it is > useful to > > explain things better. > > 2. I tried to use the Application class to create a > document and > > a related view but if only I include the > application.h in the > > file and then compile it I have errors of > declaration of > > DATADIR and PACKAGE_BUGREPORT. > > You don't need an Application object, unless you derive your > own class. > The current API does not easily allow what you want to do. The > 3d viewer > doesn't use the gcu::Atom class at the moment for historical > reasons but > OpenBabel::OBAtom. > The easiest way for you is to get an xyz file from your data > (which > might be in memory) then load it in a GtkChem3DViewer and > disply the > widget. > > Something as: > > char const my_data[] = > "6\n" > "\n" > "O 0.87 0 0\n" > "O 1.73 0.5 0\n" > "O 1.73 1.5 0\n" > "0 0.87 2 0\n" > "O 0 1.5 0 \n" > "O 0.87 0 0 \n"; > > GtkWidget *w = gtk_chem3d_viewer_new (NULL); > gtk_chem_3d_viewer_set_data (GTK_CHEM3D_VIEWER (w), my_data, > "chemical/x-xyz"); > gtk_widget_show (w); > > Then, you need to add the widget to the appropriate container > as usual > in gtk+. I did not test, but it should work ;-) > > Note that two of your atoms have the same coordinates which is > dubious, > and that OpenBabel will add bonds between neighbor atoms. > > Btw, I was thinking that this library would stay unused > outside of the > Gnome Chemistry Utils and dropped the devel files from the > 0.10 branch. > If you want to go on using it, please tell me, I'll put them > back. > If you have specific needs not currently supported, please > file as many > bugs reports as necessary. > > Best regards, > Jean > > >
glace-Ic.gcrystal
Description: application/gcrystal
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