Author Topic: creating and manipulating geometry  (Read 65 times)

starmm11

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creating and manipulating geometry
« on: November 20, 2017, 02:50:13 PM »
I am insteresting if Ovito is being developed to contain funtional for manipulating and creating atomic configurations.
It would be very useful even the possibilities to move group of atoms or to add some atoms in the system.


Alexander Stukowski

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Re: creating and manipulating geometry
« Reply #1 on: November 20, 2017, 03:42:36 PM »
I do have plans to extend Ovito in this direction, but given the limited spare time I have available for the development, these plans have only low priority at the moment. Steps in this direction will be contingent upon our ability to secure funding for further development of the software.

Currently, Ovito can only analyze and manipulate existing particle configurations. Here is a rough roadmap I have in my mind for extending Ovito's capabilities toward the creation of new configurations:
  • Possibility to write user-defined modifiers in Python that can manipulate an existing system and add new particles to it (works already)
  • Support for user-defined Python functions that can generate entirely new particle datasets from scratch and which can act as sources for data modification pipelines in Ovito
  • Integrating LAMMPS as an engine into Ovito, visualizing a live view of the LAMMPS simulation. This will make it possible to use LAMMPS scripting within Ovito as a means to generate simulation setups. Here, Ovito mainly provides an environment for rapid prototyping and testing of LAMMPS scripts.
  • Adding functions to Ovito for the interactive creation and manipulation of particle configurations (e.g. a "crystal builder").

You are invited to post your own ideas. What would be most useful functions for manipulating and creating atomic configurations? And how should they be made available to the user?

starmm11

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Re: creating and manipulating geometry
« Reply #2 on: November 22, 2017, 04:23:44 PM »
I suppose that what you proposed in p. 4 is the answer on my question.
Actually, it would be easier to operate atoms "on fly" by clicking buttons on the panel. I just write my ideas:
  click on two atoms and get the distance between them,
  click on three atoms and get the angle.
  click on the atom and move it closer to the other atom.
  mark the region of atoms and move it somewhere
  mark the region and fill it with molecules