Struct FrcmodFile 

pub struct FrcmodFile {
    pub title: String,
    pub bonds: Vec<FrcmodBond>,
    pub angles: Vec<FrcmodAngle>,
    pub dihedrals: Vec<FrcmodDihedral>,
    pub nonbonded: Vec<FrcmodNonbonded>,
}

Parsed AMBER FRCMOD (force field modification) file.

Fields

title: String

Title/comment line.

bonds: Vec<FrcmodBond>

Modified bond parameters.

angles: Vec<FrcmodAngle>

Modified angle parameters.

dihedrals: Vec<FrcmodDihedral>

Modified dihedral parameters.

nonbonded: Vec<FrcmodNonbonded>

Modified non-bonded (LJ) parameters.

Implementations

impl FrcmodFile

pub fn from_str(s: &str) -> Result<Self, String>

Parse an AMBER FRCMOD file from a string.

Sections are:

• MASS – atom masses (skipped here)
• BOND – bond parameters
• ANGL – angle parameters
• DIHE – dihedral parameters
• IMPR – improper dihedral parameters
• NONB – non-bonded (LJ) parameters

pub fn n_bonds(&self) -> usize

Number of bond entries.

pub fn n_angles(&self) -> usize

Number of angle entries.

pub fn n_dihedrals(&self) -> usize

Number of dihedral entries.

pub fn n_nonbonded(&self) -> usize

Number of nonbonded entries.

pub fn get_bond(&self, types: &str) -> Option<&FrcmodBond>

Look up a bond by atom type pair string (e.g., “CT-HC”).

pub fn get_nonbonded(&self, atom_type: &str) -> Option<&FrcmodNonbonded>

Look up nonbonded parameters by atom type.

Trait Implementations

impl Clone for FrcmodFile

fn clone(&self) -> FrcmodFile

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for FrcmodFile

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

Formats the value using the given formatter.

impl Default for FrcmodFile

fn default() -> FrcmodFile

Returns the “default value” for a type.