Migrating MainWindow to MoleculeFile

Development
1

Hi Tim,

I’m trying to migrate the mainwindow.cpp code to OpenbabelWrapper /
MoleculeFile.

Right now, I’m just trying to get everything working. After I get the
ready() signal, numMolecules() returns 0 and titles() returns an empty
string list – but I do receive an OBMol.

You can see my changes in my git repo. Eventually, what I’d like to
do is get the first molecule from the thread quickly (if it’s not a
conformer file) and let the thread continue to read. This way the user
doesn’t have to wait long to see the file.

But I’m not sure how the ReadFileThread is returning finished() if
nothing is ready yet…

Thanks,
-Geoff

2

Hi Geoff,

Konversation’s (IRC client) tray icon seems to be broken here.

On Sat, Jun 6, 2009 at 4:07 PM, Geoffrey
Hutchisongeoff.hutchison@gmail.com wrote:

Hi Tim,

I’m trying to migrate the mainwindow.cpp code to OpenbabelWrapper /
MoleculeFile.

Right now, I’m just trying to get everything working. After I get the
ready() signal, numMolecules() returns 0 and titles() returns an empty
string list – but I do receive an OBMol.

What value does isConformerFile() return?

You can see my changes in my git repo. Eventually, what I’d like to do is
get the first molecule from the thread quickly (if it’s not a conformer
file) and let the thread continue to read. This way the user doesn’t have to
wait long to see the file.

But I’m not sure how the ReadFileThread is returning finished() if nothing
is ready yet…

This should only happen if it is a conformer file (i.e. same number of
atoms, same atom types, checked for molecule 1-10, 20, 50, 100)

Thanks,
-Geoff