AnglesMeasure

The AnglesMeasure step calculates and records the angles formed by specified triplets of particles over time.

Output format:

# Step 1
angle1 angle2 angle3 ...
# Step 2
angle1 angle2 angle3 ...
# Step 3
angle1 angle2 angle3 ...
...

---

• type: ParticlesListMeasure, AnglesMeasure

• parameters:

  • outputFilePath: string: Path to the output file

• data:

  • id_i: int: ID of the first particle in the angle

  • id_j: int: ID of the central particle in the angle

  • id_k: int: ID of the third particle in the angle

Example:

"anglesMeasure":{
  "type":["ParticlesListMeasure","AnglesMeasure"],
  "parameters":{
    "intervalStep": 10000,
    "outputFilePath": "angles.dat"
  },
  "labels":["id_i", "id_j", "id_k"],
  "data":[
    [1, 2, 3],
    [2, 3, 4],
    [3, 4, 5]
  ]
}

Note

The output file will contain the step number and the angle for each specified triplet of particles.

Tip

This measure is useful for analyzing bond angles, molecular conformations, or the relative orientation of specific groups of particles in the system.