Merge Values

Description

atom

Add a new scalar or vector data to atoms, bonds or globally to the given structure.

Input Ports

structure_in MoleculeType Molecular structure data.
values float array New value data. The array size should data dimension (1 or 3) times the number of timesteps times:
  • The number of atoms for atoms data
  • The number of bonds for bonds data
  • One for global data

Parameters

Where to merge radio buttons Select where the data should be merged:
Atoms data
One new data components is added to atoms data.
Bonds data
One new data components is added to bonds data.
Global
One new data components is added to global data.
New value size radio buttons Select between scalar or vector data.
Data name text field Name to be assigned to the added data.

Output Ports

structure_out MoleculeType Molecular structure data with the new atom data added.
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