When we want to place an atom to a specific location on a model, e.g. the centre of a hollow, the centre of a fragment with high degree of symmetry, it is laborious to run the program again and again to find the suitable bondlengths to satisfy the conditions and configurations.
Expected outcomes
The program can be switched to this mode. When the desired atoms are selected by restricting the xyz-coordinate ranges or entering the exact atom IDs in the model (easier to be done with msi files), the program calculates the possible values of bond length within the bonding tolerance and bonding scheme, and then output the results.
Motivation
When we want to place an atom to a specific location on a model, e.g. the centre of a hollow, the centre of a fragment with high degree of symmetry, it is laborious to run the program again and again to find the suitable bondlengths to satisfy the conditions and configurations.
Expected outcomes
The program can be switched to this mode. When the desired atoms are selected by restricting the xyz-coordinate ranges or entering the exact atom IDs in the model (easier to be done with
msifiles), the program calculates the possible values of bond length within the bonding tolerance and bonding scheme, and then output the results.