Class IVCoordRunner

Class Documentation

class IVCoordRunner

Public Static Functions

static IVCoordData extract(const std::string &filepath)

Try each registered parser in turn and return the parsed data.

Returns an IVCoordData with parsed_ok==false when no parser recognises the file format or when parsing fails.

Parameters:

filepath – Path to the QC output file

static void apply_displacement(const IVCoordData &data, double amp, int direction, const std::filesystem::path &out_dir, const std::string &stem)

Apply displacement to the geometry and write displaced XYZ file(s).

new_coord[i] = coords[i] + direction * amp * disps[i]

Parameters:

  • data – Parsed geometry and displacement data

  • amp – Displacement amplitude (e.g. 1.0)

  • direction – +1 (plus only), -1 (minus only), or 0 (both)

  • out_dir – Directory to write output XYZ files into

  • stem – Base filename without extension (e.g. “to-10-TS_09R”)