Module constraints 

Geometric constraint system for molecular optimization.

This module provides geometric constraints for MECP calculations.

Enums

Constraint

Represents a geometric constraint that can be applied during optimization.

ConstraintError

Error type for constraint-related operations.

Functions

add_constraint_lagrange

Applies constraint forces using the Lagrange multiplier method.

build_constraint_jacobian

Builds the constraint Jacobian matrix (C). Each row is the gradient of a single constraint (∇gᵢ). Dimensions: (num_constraints, 3 * num_atoms)

calculate_angle_gradient 🔒

calculate_bond_angle 🔒

Calculates the current bond angle between three atoms.

calculate_bond_distance 🔒

Calculates the current bond distance between two atoms.

calculate_bond_gradient 🔒

calculate_dihedral

Calculate the dihedral angle between four atoms in radians.

calculate_dihedral_gradient

Calculate the analytical gradient of a dihedral angle with respect to atomic coordinates.

cross_product 🔒

Helper function to compute cross product of two 3D vectors.

dot_product 🔒

Helper function to compute dot product of two 3D vectors.

evaluate_constraints

Calculates the current value of each constraint. A positive value means the constraint is violated (e.g., bond is too long).

report_constraint_status

Reports the current status of all constraints during optimization.

validate_constraints

Validates constraint specifications for correctness.