6.19 Merge with another file
VEGA ZZ can merge the molecule in the current workspace with one or more parts of another molecule. Choosing File Merge menu item, you can select the file to merge (source) with the molecule already in memory (target). In the dialog box, you can choose the fields included in the source molecule that will be read to be merged with the target:
The source and the target molecules must be
compatible, otherwise an error message is shown (they must
have the same number of atoms). It's possible to merge source and target
molecules with a different number of atoms, selecting an atom subset of the
target and checking Consider selected atom only. Obviously, the subset
target must have the same number of atom of the source.
All and None buttons are useful to check/uncheck all fields at once. Merge button performs the merge.
Not all merge fields could be enabled, because not all file formats contains all information. The following table shows the fields that can be merged for each source file format:
|Format||Elements||Atom names||Atom types||Atom charges||Residue names||Residue numbers||Chain IDs||Segments||Molecule IDs||Coordinates||Connectivity||Constraints|
|AutoDock 4 PDBQT|
|IFF/RIFF 32/64 bit|
|LiGen binary/text pocket|
|MDL Extended Molfile|
|Mopac Gaussian Z-matrix|
|PDBQ / Vina||*|
* The connectivity can be merged only if it's present in the file.
Isn't possible to merge molecules with a different number of atoms. If you want force the merge and the target atoms are more than source atoms, you can select a target atom subset and check Consider selected atom only.
If source and target have the same number of atoms, but differences in the element position are detected, a warning message is shown, allowing to choose to continue or to abort the merge.