Extending Example 2 (example2ter with move)

[ovitrac]

add physics to example2

[ovitrac]

Example2ter is Here!

🌟 This new addition to the Pizza3 project demonstrates dynamic displacements using DSCRIPT templates for generating and managing LAMMPS fix commands.

🧩 Key Features:

• 🌍 Gravity: Apply gravitational acceleration to atomic groups.
• 🌊 Oscillation: Simulate sinusoidal motion with precise control.
• ➡️ Translation: Move atoms at constant velocities over specified distances.
• 🔄 Rotation: Define rotational motion around any axis with angular velocity.

📂 What’s New?

• Modular DSCRIPT templates for customizable simulation setups.
• Save, reload, and modify templates dynamically.
• Full support for LAMMPS fix commands with parameter-driven flexibility.

🎯 Try it out now!, here the example produced by example2ter

# GLOBAL PARAMETERS (8 parameters)
{
    SECTIONS = ['DYNAMIC'],
    section = None,
    position = 0,
    role = 'dscript instance',
    description = 'Fix for gravity, move and translation',
    userid = 'movefix',
    version = 1.0,
    verbose = False
}


# GLOBAL DEFINITIONS (number of definitions=9)
r_fixID = $rfix
r_angular_velocity = 1.0
r_axis = [0, 0, 1]
r_targetGRP = $rotatableatoms
r_center = [0, 0, 0]
t_targetGRP = $translatableatoms
t_time = 10.0
t_distance = [1.0, 0.0, 0.0]
t_fixID = $tfix


# TEMPLATES (number of items=2)

rotation: [
    variable r_axis_norm equal sqrt(${r_axis[0]}^2 + ${r_axis[1]}^2 + ${r_axis[2]}^2)
    variable r_axis1 equal ${r_axis[0]}/${r_axis_norm}
    variable r_axis2 equal ${r_axis[1]}/${r_axis_norm}
    variable r_axis3 equal ${r_axis[2]}/${r_axis_norm}
    variable r_omega equal ${r_angular_velocity}
    variable dx atom x - ${r_center[0]}
    variable dy atom y - ${r_center[1]}
    variable dz atom z - ${r_center[2]}
    variable r_vx atom ${r_omega} * (${r_axis2} * dz - ${r_axis3} * dy)
    variable r_vy atom ${r_omega} * (${r_axis3} * dx - ${r_axis1} * dz)
    variable r_vz atom ${r_omega} * (${r_axis1} * dy - ${r_axis2} * dx)
    fix ${r_fixID} ${r_targetGRP} smd/setvel v_r_vx v_r_vy v_r_vz
 ]

translation: [
    variable t_vel1 equal ${t_distance[0]}/${t_time}
    variable t_vel2 equal ${t_distance[1]}/${t_time}
    variable t_vel3 equal ${t_distance[2]}/${t_time}
    fix ${t_fixID} ${t_targetGRP} smd/setvel ${t_vel1} ${t_vel2} ${t_vel3}
 ]

# ATTRIBUTES (number of items with explicit attributes=2)
rotation:{facultative=False, eval=True, readonly=False, condition=None, condeval=False, detectvar=True}
translation:{facultative=False, eval=True, readonly=False, condition=None, condeval=False, detectvar=True}

[ovitrac]

Follow-up with example3.py.