Modifiers

Modifiers are the basic building blocks for creating a data pipeline in OVITO. Like tools in a toolbox, each modifier implements a very specific, well-defined type of operation or computation, and typically you will need to combine several modifiers to accomplish more complex tasks.

Modifier nameDescription
Analysis
Atomic strainCalculates local strain tensors based on the relative motion of neighboring particles.
Bond analysis pro Computes bond angle and bond length distributions.
Cluster analysisDecomposes a particle system into clusters of particles.
Coordination analysisDetermines the number of neighbors of each particle and computes the radial distribution function for the system.
Dislocation analysis (DXA)Identifies dislocation defects in a crystal.
Displacement vectorsCalculates the displacements of particles based on an initial and a deformed configuration.
Elastic strain calculationCalculates the atomic-level elastic strain tensors in crystalline systems.
Grain segmentationDetermines the grain structure in a polycrystalline microstructure.
HistogramComputes the histogram of a property.
Scatter plotGenerates a scatter plot of two properties.
Spatial binning pro Aggregates a particle property over a one-, two- or three-dimensional bin grid.
Spatial correlation functionCalculates the spatial cross-correlation function between two particle properties.
Time averaging pro Computes the average of some time-dependent input quantity over the entire trajectory.
Time series pro Plots the value of a global attribute as function of simulation time.
Voronoi analysisComputes the coordination number, atomic volume, and Voronoi index of particles from their Voronoi polyhedra.
Wigner-Seitz defect analysisIdentifies point defects (vacancies and interstitials) in a crystal lattice.
Coloring
Ambient occlusionPerforms an ambient occlusion calculation to shade particles.
Assign colorAssigns a color to all selected elements.
Color codingColors particles or bonds based on the value of a property.
Modification
Affine transformationApplies an affine transformation to the system.
Combine datasetsMerges the particles and bonds from two separate input files into one dataset.
Compute propertyAssigns property values to particles or bonds according to a user-defined formula.
Delete selectedDeletes all selected elements.
Freeze propertyFreezes the values of a dynamic particle property at a given animation time to make them available at other times.
Load trajectoryLoads time-dependent atomic positions from a separate trajectory file.
Python script pro Lets you write your own modifier function in Python.
ReplicateDuplicates particles and other data elements to visualize periodic images of the system.
SliceCuts the structure along an infinite plane.
Smooth trajectoryComputes time-averaged particle positions using a sliding window or generates intermediate sub-frames using linear interpolation.
Unwrap trajectoriesComputes unwrapped particle coordinates in order to generate continuous trajectories at periodic cell boundaries.
Wrap at periodic boundariesFolds particles located outside of the periodic simulation box back into the box.
Selection
Clear selectionResets the selection state of all elements.
Expand selectionSelects particles that are neighbors of already selected particles.
Expression selectionSelects particles and other elements based on a user-defined criterion.
Manual selectionLets you select individual particles or bonds with the mouse.
Invert selectionInverts the selection state of each element.
Select typeSelects all elements of a particular type, e.g. all atoms of a chemical species.
Structure identification
Ackland-Jones analysisIdentifies common crystal structures by an analysis of the bond-angle distribution.
Centrosymmetry parameterCalculates the centrosymmetry parameter for every particle.
Chill+Identifies hexagonal ice, cubic ice, hydrate and other arrangements of water molecules.
Common neighbor analysisPerforms the common neighbor analysis (CNA) to determine local crystal structures.
Identify diamond structureIdentifies atoms that are arranged in a cubic or hexagonal diamond lattice.
Polyhedral template matchingIdentifies common crystal structures using the PTM method and computes local crystal orientations.
VoroTop analysisIdentifies local structure of particles using the topology of their Voronoi polyhedra.
Visualization
Construct surface meshConstructs a triangle mesh representing the surface of a solid.
Create bondsCreates bonds between particles.
Create isosurfaceGenerates an isosurface from a scalar field.
Coordination polyhedraShows coordination polyhedra.
Generate trajectory linesGenerates trajectory lines from the time-dependent particle positions.
Interactive molecular dynamicsVisualize live atomic trajectories from a running MD simulation as they are being calculated.