Struct FileNaming 

pub struct FileNaming {
    basename: String,
}

Manages dynamic file naming based on input file basename

All file names are prefixed with the basename extracted from the input file, ensuring unique file names when multiple jobs run in the same directory.

Fields

basename: String

Implementations

impl FileNaming

pub fn new(input_path: &Path) -> Self

Creates a new FileNaming instance from an input file path

Extracts the file stem (filename without extension) to use as the basename for all generated file names.

Arguments

• input_path - Path to the input file

Example

use std::path::Path;
use omecp::naming::FileNaming;

let naming = FileNaming::new(Path::new("compound_xyz_123.input"));
assert_eq!(naming.basename(), "compound_xyz_123");

pub fn basename(&self) -> &str

Returns the basename used for file naming

pub fn state_a_chk(&self) -> String

Returns the state A checkpoint file name

Format: {basename}_state_A.chk

pub fn state_b_chk(&self) -> String

Returns the state B checkpoint file name

Format: {basename}_state_B.chk

pub fn a_chk(&self) -> String

Returns the ‘a’ checkpoint file name

Format: {basename}_a.chk

pub fn b_chk(&self) -> String

Returns the ‘b’ checkpoint file name

Format: {basename}_b.chk

pub fn state_a_chk_path(&self, job_dir: &str) -> String

Returns the state A checkpoint file path in a job directory

Format: {job_dir}/{basename}_state_A.chk

pub fn state_b_chk_path(&self, job_dir: &str) -> String

Returns the state B checkpoint file path in a job directory

Format: {job_dir}/{basename}_state_B.chk

pub fn a_chk_path(&self, job_dir: &str) -> String

Returns the ‘a’ checkpoint file path in a job directory

Format: {job_dir}/{basename}_a.chk

pub fn b_chk_path(&self, job_dir: &str) -> String

Returns the ‘b’ checkpoint file path in a job directory

Format: {job_dir}/{basename}_b.chk

pub fn state_a_gbw(&self, job_dir: &str) -> String

Returns the state A wavefunction file path

Format: {job_dir}/{basename}_state_A.gbw

pub fn state_b_gbw(&self, job_dir: &str) -> String

Returns the state B wavefunction file path

Format: {job_dir}/{basename}_state_B.gbw

pub fn a_gbw(&self, job_dir: &str) -> String

Returns the ‘a’ wavefunction file path

Format: {job_dir}/{basename}_a.gbw

pub fn b_gbw(&self, job_dir: &str) -> String

Returns the ‘b’ wavefunction file path

Format: {job_dir}/{basename}_b.gbw

pub fn pre_a(&self, job_dir: &str, ext: &str) -> String

Returns the pre-point A input file path

Format: {job_dir}/{basename}_pre_A.{ext}

pub fn pre_b(&self, job_dir: &str, ext: &str) -> String

Returns the pre-point B input file path

Format: {job_dir}/{basename}_pre_B.{ext}

pub fn pre_a_chk(&self, job_dir: &str) -> String

Returns the pre-point A checkpoint file path

Format: {job_dir}/{basename}_pre_A.chk

pub fn pre_b_chk(&self, job_dir: &str) -> String

Returns the pre-point B checkpoint file path

Format: {job_dir}/{basename}_pre_B.chk

pub fn pre_a_gbw(&self, job_dir: &str) -> String

Returns the pre-point A wavefunction file path

Format: {job_dir}/{basename}_pre_A.gbw

pub fn pre_b_gbw(&self, job_dir: &str) -> String

Returns the pre-point B wavefunction file path

Format: {job_dir}/{basename}_pre_B.gbw

pub fn step_state_a(&self, job_dir: &str, step: usize, ext: &str) -> String

Returns the state A input file path for a given step

Format: {job_dir}/{basename}_{step}_state_A.{ext}

pub fn step_state_b(&self, job_dir: &str, step: usize, ext: &str) -> String

Returns the state B input file path for a given step

Format: {job_dir}/{basename}_{step}_state_B.{ext}

pub fn step_state_a_gbw(&self, job_dir: &str, step: usize) -> String

Returns the state A wavefunction file path for a given step

Format: {job_dir}/{basename}_{step}_state_A.gbw

pub fn step_state_b_gbw(&self, job_dir: &str, step: usize) -> String

Returns the state B wavefunction file path for a given step

Format: {job_dir}/{basename}_{step}_state_B.gbw

pub fn step_state_a_engrad(&self, job_dir: &str, step: usize) -> String

Returns the state A engrad file path for a given step

Format: {job_dir}/{basename}_{step}_state_A.engrad

pub fn step_state_b_engrad(&self, job_dir: &str, step: usize) -> String

Returns the state B engrad file path for a given step

Format: {job_dir}/{basename}_{step}_state_B.engrad

pub fn step_a(&self, job_dir: &str, step: usize, ext: &str) -> String

Returns the ‘A’ input file path for a given step (PES analysis)

Format: {job_dir}/{basename}_{step}_A.{ext}

pub fn step_b(&self, job_dir: &str, step: usize, ext: &str) -> String

Returns the ‘B’ input file path for a given step (PES analysis)

Format: {job_dir}/{basename}_{step}_B.{ext}

pub fn drive_file( &self, job_dir: &str, step: usize, state: &str, ext: &str, ) -> String

Returns a drive calculation file path

Format: {job_dir}/{basename}_drive_{step}_{state}.{ext}

pub fn neb_file( &self, job_dir: &str, step: usize, state: &str, ext: &str, ) -> String

Returns a NEB calculation file path

Format: {job_dir}/{basename}_neb_{step}_{state}.{ext}

pub fn orca_basename(&self, job_dir: &str) -> String

Returns the basename for ORCA gbw file references in input headers

This is used in ORCA input files where the gbw path needs to be specified. Format: {job_dir}/{basename}

pub fn final_mecp_xyz(&self) -> String

Returns the final MECP geometry output file name

Format: {basename}_mecp.xyz

Example

use std::path::Path;
use omecp::naming::FileNaming;

let naming = FileNaming::new(Path::new("compound_xyz_123.input"));
assert_eq!(naming.final_mecp_xyz(), "compound_xyz_123_mecp.xyz");

Trait Implementations

impl Clone for FileNaming

fn clone(&self) -> FileNaming

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for FileNaming

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.