groan_rs 0.11.3

Gromacs Analysis Library for Rust
Documentation 
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// Released under MIT License.
// Copyright (c) 2023-2025 Ladislav Bartos

//! Small functions for testing purposes.

#[allow(unused)]
#[cfg(test)]
pub(crate) mod utilities {
    use crate::structures::{atom::Atom, simbox::SimBox};
    use float_cmp::assert_approx_eq;

    pub(crate) fn compare_atoms(atom1: &Atom, atom2: &Atom) {
        assert_eq!(atom1.get_residue_number(), atom2.get_residue_number());
        assert_eq!(atom1.get_residue_name(), atom2.get_residue_name());
        assert_eq!(atom1.get_atom_number(), atom2.get_atom_number());
        assert_eq!(atom1.get_atom_name(), atom2.get_atom_name());
        assert_eq!(atom1.get_chain(), atom2.get_chain());
        assert_eq!(atom1.get_mass(), atom2.get_mass());
        assert_eq!(atom1.get_element_name(), atom2.get_element_name());
        assert_eq!(atom1.get_element_symbol(), atom2.get_element_symbol());
        assert_eq!(atom1.get_vdw(), atom2.get_vdw());
        assert_eq!(atom1.get_charge(), atom2.get_charge());
        assert_eq!(
            atom1.get_expected_max_bonds(),
            atom2.get_expected_max_bonds()
        );
        assert_eq!(atom1.get_bonded(), atom2.get_bonded());

        if let (Some(pos1), Some(pos2)) = (atom1.get_position(), atom2.get_position()) {
            assert_approx_eq!(f32, pos1.x, pos2.x);
            assert_approx_eq!(f32, pos1.y, pos2.y);
            assert_approx_eq!(f32, pos1.z, pos2.z);
        } else {
            assert!(
                atom1.get_position().is_none() && atom2.get_position().is_none(),
                "Positions are not both None"
            );
        }

        if let (Some(vel1), Some(vel2)) = (atom1.get_velocity(), atom2.get_velocity()) {
            assert_approx_eq!(f32, vel1.x, vel2.x);
            assert_approx_eq!(f32, vel1.y, vel2.y);
            assert_approx_eq!(f32, vel1.z, vel2.z);
        } else {
            assert!(
                atom1.get_velocity().is_none() && atom2.get_velocity().is_none(),
                "Velocities are not both None"
            );
        }

        if let (Some(force1), Some(force2)) = (atom1.get_force(), atom2.get_force()) {
            assert_approx_eq!(f32, force1.x, force2.x);
            assert_approx_eq!(f32, force1.y, force2.y);
            assert_approx_eq!(f32, force1.z, force2.z);
        } else {
            assert!(
                atom1.get_force().is_none() && atom2.get_force().is_none(),
                "Forces are not both None"
            );
        }
    }

    pub(crate) fn compare_atoms_without_forces(atom1: &Atom, atom2: &Atom) {
        assert_eq!(atom1.get_residue_number(), atom2.get_residue_number());
        assert_eq!(atom1.get_residue_name(), atom2.get_residue_name());
        assert_eq!(atom1.get_atom_number(), atom2.get_atom_number());
        assert_eq!(atom1.get_atom_name(), atom2.get_atom_name());
        assert_eq!(atom1.get_chain(), atom2.get_chain());
        assert_eq!(atom1.get_mass(), atom2.get_mass());
        assert_eq!(atom1.get_element_name(), atom2.get_element_name());
        assert_eq!(atom1.get_element_symbol(), atom2.get_element_symbol());
        assert_eq!(atom1.get_vdw(), atom2.get_vdw());
        assert_eq!(atom1.get_charge(), atom2.get_charge());
        assert_eq!(
            atom1.get_expected_max_bonds(),
            atom2.get_expected_max_bonds()
        );
        assert_eq!(atom1.get_bonded(), atom2.get_bonded());

        if let (Some(pos1), Some(pos2)) = (atom1.get_position(), atom2.get_position()) {
            assert_approx_eq!(f32, pos1.x, pos2.x);
            assert_approx_eq!(f32, pos1.y, pos2.y);
            assert_approx_eq!(f32, pos1.z, pos2.z);
        } else {
            assert!(
                atom1.get_position().is_none() && atom2.get_position().is_none(),
                "Positions are not both None"
            );
        }

        if let (Some(vel1), Some(vel2)) = (atom1.get_velocity(), atom2.get_velocity()) {
            assert_approx_eq!(f32, vel1.x, vel2.x);
            assert_approx_eq!(f32, vel1.y, vel2.y);
            assert_approx_eq!(f32, vel1.z, vel2.z);
        } else {
            assert!(
                atom1.get_velocity().is_none() && atom2.get_velocity().is_none(),
                "Velocities are not both None"
            );
        }
    }

    pub(crate) fn compare_atoms_without_forces_and_velocities(atom1: &Atom, atom2: &Atom) {
        assert_eq!(atom1.get_residue_number(), atom2.get_residue_number());
        assert_eq!(atom1.get_residue_name(), atom2.get_residue_name());
        assert_eq!(atom1.get_atom_number(), atom2.get_atom_number());
        assert_eq!(atom1.get_atom_name(), atom2.get_atom_name());
        assert_eq!(atom1.get_chain(), atom2.get_chain());
        assert_eq!(atom1.get_mass(), atom2.get_mass());
        assert_eq!(atom1.get_element_name(), atom2.get_element_name());
        assert_eq!(atom1.get_element_symbol(), atom2.get_element_symbol());
        assert_eq!(atom1.get_vdw(), atom2.get_vdw());
        assert_eq!(atom1.get_charge(), atom2.get_charge());
        assert_eq!(
            atom1.get_expected_max_bonds(),
            atom2.get_expected_max_bonds()
        );
        assert_eq!(atom1.get_bonded(), atom2.get_bonded());

        if let (Some(pos1), Some(pos2)) = (atom1.get_position(), atom2.get_position()) {
            assert_approx_eq!(f32, pos1.x, pos2.x);
            assert_approx_eq!(f32, pos1.y, pos2.y);
            assert_approx_eq!(f32, pos1.z, pos2.z);
        } else {
            assert!(
                atom1.get_position().is_none() && atom2.get_position().is_none(),
                "Positions are not both None"
            );
        }
    }

    pub(crate) fn compare_atoms_tpr_with_pdb(atom1: &Atom, atom2: &Atom) {
        assert_eq!(atom1.get_residue_number(), atom2.get_residue_number());
        assert_eq!(atom1.get_residue_name(), atom2.get_residue_name());
        assert_eq!(atom1.get_atom_number(), atom2.get_atom_number());
        assert_eq!(atom1.get_atom_name(), atom2.get_atom_name());
        assert_eq!(atom1.get_element_name(), atom2.get_element_name());
        assert_eq!(atom1.get_element_symbol(), atom2.get_element_symbol());

        assert_eq!(atom1.get_bonded(), atom2.get_bonded());

        if let (Some(pos1), Some(pos2)) = (atom1.get_position(), atom2.get_position()) {
            assert_approx_eq!(f32, pos1.x, pos2.x);
            assert_approx_eq!(f32, pos1.y, pos2.y);
            assert_approx_eq!(f32, pos1.z, pos2.z);
        } else {
            assert!(
                atom1.get_position().is_none() && atom2.get_position().is_none(),
                "Positions are not both None"
            );
        }
    }

    pub(crate) fn compare_atoms_tpr_with_gro(atom1: &Atom, atom2: &Atom) {
        assert_eq!(atom1.get_residue_number(), atom2.get_residue_number());
        assert_eq!(atom1.get_residue_name(), atom2.get_residue_name());
        assert_eq!(atom1.get_atom_number(), atom2.get_atom_number());
        assert_eq!(atom1.get_atom_name(), atom2.get_atom_name());
        assert_eq!(atom1.get_element_name(), atom2.get_element_name());
        assert_eq!(atom1.get_element_symbol(), atom2.get_element_symbol());

        if let (Some(pos1), Some(pos2)) = (atom1.get_position(), atom2.get_position()) {
            assert_approx_eq!(f32, pos1.x, pos2.x);
            assert_approx_eq!(f32, pos1.y, pos2.y);
            assert_approx_eq!(f32, pos1.z, pos2.z);
        } else {
            assert!(
                atom1.get_position().is_none() && atom2.get_position().is_none(),
                "Positions are not both None"
            );
        }

        if let (Some(vel1), Some(vel2)) = (atom1.get_velocity(), atom2.get_velocity()) {
            assert_approx_eq!(f32, vel1.x, vel2.x);
            assert_approx_eq!(f32, vel1.y, vel2.y);
            assert_approx_eq!(f32, vel1.z, vel2.z);
        } else {
            assert!(
                atom1.get_velocity().is_none() && atom2.get_velocity().is_none(),
                "Velocities are not both None"
            );
        }
    }

    #[cfg(not(feature = "no-xdrfile"))]
    pub(crate) fn compare_atoms_trr_with_gro(atom1: &Atom, atom2: &Atom) {
        assert_eq!(atom1.get_residue_number(), atom2.get_residue_number());
        assert_eq!(atom1.get_residue_name(), atom2.get_residue_name());
        assert_eq!(atom1.get_atom_number(), atom2.get_atom_number());
        assert_eq!(atom1.get_atom_name(), atom2.get_atom_name());

        if let (Some(pos1), Some(pos2)) = (atom1.get_position(), atom2.get_position()) {
            assert_approx_eq!(f32, pos1.x, pos2.x, epsilon = 1e-3);
            assert_approx_eq!(f32, pos1.y, pos2.y, epsilon = 1e-3);
            assert_approx_eq!(f32, pos1.z, pos2.z, epsilon = 1e-3);
        } else {
            assert!(
                atom1.get_position().is_none() && atom2.get_position().is_none(),
                "Positions are not both None"
            );
        }

        if let (Some(vel1), Some(vel2)) = (atom1.get_velocity(), atom2.get_velocity()) {
            assert_approx_eq!(f32, vel1.x, vel2.x, epsilon = 1e-3);
            assert_approx_eq!(f32, vel1.y, vel2.y, epsilon = 1e-3);
            assert_approx_eq!(f32, vel1.z, vel2.z, epsilon = 1e-3);
        } else {
            assert!(
                atom1.get_velocity().is_none() && atom2.get_velocity().is_none(),
                "Velocities are not both None"
            );
        }
    }

    pub(crate) fn compare_box(box1: &SimBox, box2: &SimBox) {
        assert_approx_eq!(f32, box1.v1x, box2.v1x);
        assert_approx_eq!(f32, box1.v1y, box2.v1y);
        assert_approx_eq!(f32, box1.v1z, box2.v1z);

        assert_approx_eq!(f32, box1.v2x, box2.v2x);
        assert_approx_eq!(f32, box1.v2y, box2.v2y);
        assert_approx_eq!(f32, box1.v2z, box2.v2z);

        assert_approx_eq!(f32, box1.v3x, box2.v3x);
        assert_approx_eq!(f32, box1.v3y, box2.v3y);
        assert_approx_eq!(f32, box1.v3z, box2.v3z);
    }

    pub(crate) fn compare_box_low_precision(box1: &SimBox, box2: &SimBox) {
        assert_approx_eq!(f32, box1.v1x, box2.v1x, epsilon = 1e-4);
        assert_approx_eq!(f32, box1.v1y, box2.v1y, epsilon = 1e-4);
        assert_approx_eq!(f32, box1.v1z, box2.v1z, epsilon = 1e-4);

        assert_approx_eq!(f32, box1.v2x, box2.v2x, epsilon = 1e-4);
        assert_approx_eq!(f32, box1.v2y, box2.v2y, epsilon = 1e-4);
        assert_approx_eq!(f32, box1.v2z, box2.v2z, epsilon = 1e-4);

        assert_approx_eq!(f32, box1.v3x, box2.v3x, epsilon = 1e-4);
        assert_approx_eq!(f32, box1.v3y, box2.v3y, epsilon = 1e-4);
        assert_approx_eq!(f32, box1.v3z, box2.v3z, epsilon = 1e-4);
    }
}