diff --git a/README.md b/README.md index 66cc12d..ed2a59a 100644 --- a/README.md +++ b/README.md @@ -93,6 +93,9 @@ graphrc calculation.out --graph # Save structures for IRC calculations graphrc calculation.out --save-displacement + +# Save with larger displacement (values >4 extrapolate beyond the trajectory using the normal mode vector) +graphrc calculation.out --save-displacement -ds 8 ``` --- @@ -503,7 +506,8 @@ output options: --save-displacement, -sd Save displaced structure pair --displacement-scale DISPLACEMENT_SCALE, -ds DISPLACEMENT_SCALE - Displacement level (1-4, ~0.2-0.8 amplitude) (default: 1) + Displacement scale for saved displaced structures (1-4 uses trajectory frames directly, ~0.2-0.8 + amplitude; >4 extrapolates beyond the trajectory using the normal mode vector) (default: 1) --no-save Do not save trajectory to disk (keep in memory only) ``` diff --git a/src/graphrc/api.py b/src/graphrc/api.py index a901cf1..121ef1c 100644 --- a/src/graphrc/api.py +++ b/src/graphrc/api.py @@ -96,22 +96,23 @@ def load_trajectory( print(f"Reading trajectory from {basename}") frames = read_xyz_trajectory(input_file) trajectory_file = input_file - return {"frames": frames, "frequencies": None, "trajectory_file": trajectory_file} + return {"frames": frames, "frequencies": None, "trajectory_file": trajectory_file, "mode_displacement": None} # QM output file - ORCA files use the direct parser; everything else uses cclib + mode_displacement = None if is_orca_output(input_file): try: if print_output: print(f"\nParsing {basename} with direct ORCA output parser...") - frequencies, trajectory_string = parse_orca_output(input_file, mode) + frequencies, trajectory_string, mode_displacement = parse_orca_output(input_file, mode) except Exception as e: if print_output: print(f"Direct ORCA parsing failed ({e}), falling back to cclib...") - frequencies, trajectory_string = parse_cclib_output(input_file, mode) + frequencies, trajectory_string, mode_displacement = parse_cclib_output(input_file, mode) else: if print_output: print(f"\nParsing {basename} with cclib...") - frequencies, trajectory_string = parse_cclib_output(input_file, mode) + frequencies, trajectory_string, mode_displacement = parse_cclib_output(input_file, mode) # Convert string to frames frames = parse_xyz_string_to_frames(trajectory_string) @@ -123,7 +124,12 @@ def load_trajectory( if print_output: print(f"Saved trajectory to {os.path.basename(trajectory_file)}") - return {"frames": frames, "frequencies": frequencies, "trajectory_file": trajectory_file} + return { + "frames": frames, + "frequencies": frequencies, + "trajectory_file": trajectory_file, + "mode_displacement": mode_displacement, + } def run_vib_analysis( @@ -242,6 +248,7 @@ def run_vib_analysis( ) frames = trajectory_data["frames"] + mode_displacement = trajectory_data.get("mode_displacement") # Now print loading info after metadata will be displayed if print_output: @@ -381,6 +388,7 @@ def run_vib_analysis( output_prefix=output_prefix, scale=displacement_scale, max_level=config.MAX_DISPLACEMENT_LEVEL, + mode_displacement=mode_displacement, print_output=print_output, ) diff --git a/src/graphrc/characterize.py b/src/graphrc/characterize.py index f7aec21..c3c86f5 100644 --- a/src/graphrc/characterize.py +++ b/src/graphrc/characterize.py @@ -444,7 +444,7 @@ def characterize_vib_mode( has_angles = len(angle_changes) > 0 has_dihedrals = len(dihedral_changes) > 0 - result = { + result: Dict[str, Any] = { "has_bond_changes": has_bonds, "has_angle_changes": has_angles, "has_dihedral_changes": has_dihedrals, diff --git a/src/graphrc/cli.py b/src/graphrc/cli.py index 491f1aa..1bf4a20 100644 --- a/src/graphrc/cli.py +++ b/src/graphrc/cli.py @@ -145,7 +145,9 @@ def main(): "-ds", type=int, default=config.DEFAULT_DISPLACEMENT_LEVEL, - help=f"Displacement level (1-{config.MAX_DISPLACEMENT_LEVEL}, ~0.2-0.8 amplitude) " + help=f"Displacement scale for saved displaced structures " + f"(1-{config.MAX_DISPLACEMENT_LEVEL} uses trajectory frames directly, ~0.2-0.8 amplitude; " + f">{config.MAX_DISPLACEMENT_LEVEL} extrapolates beyond the trajectory) " f"(default: {config.DEFAULT_DISPLACEMENT_LEVEL})", ) output_group.add_argument( diff --git a/src/graphrc/convert.py b/src/graphrc/convert.py index 5bcfd37..894527c 100644 --- a/src/graphrc/convert.py +++ b/src/graphrc/convert.py @@ -87,7 +87,7 @@ def parse_cclib_output(output_file, mode): for sym, coord in zip(atom_symbols, displaced): trj_data += f"{sym} {coord[0]:.6f} {coord[1]:.6f} {coord[2]:.6f}\n" - return freqs, trj_data + return freqs, trj_data, displacement def parse_orca_output(orca_file: str, mode: int): @@ -242,7 +242,7 @@ def parse_orca_output(orca_file: str, mode: int): for sym, coord in zip(atom_symbols, displaced): trj_data += f"{sym} {coord[0]:.6f} {coord[1]:.6f} {coord[2]:.6f}\n" - return freqs, trj_data + return freqs, trj_data, displacement def parse_xyz_string_to_frames(trj_data_str: str) -> List[Dict[str, Any]]: diff --git a/src/graphrc/utils.py b/src/graphrc/utils.py index 19b37b2..accdf57 100644 --- a/src/graphrc/utils.py +++ b/src/graphrc/utils.py @@ -222,36 +222,38 @@ def save_displacement_pair( output_prefix: str, scale: int = 1, max_level: int = 4, + mode_displacement: Optional[np.ndarray] = None, print_output: bool = False, ) -> Optional[Tuple[str, str]]: """ Save symmetric displaced structures (TS ± scale) as XYZ files. Uses Python-style negative index wrapping (e.g., frame -1 is the last frame). + For scale <= max_level, coordinates are taken directly from trajectory frames. + For scale > max_level, mode_displacement (the Hessian normal mode vector) is used + to extrapolate: ts_coords ± scale * 0.2 * mode_displacement. Args: frames: List of frame dicts with 'symbols' and 'positions' keys ts_frame: Index of TS frame output_prefix: Prefix for output files - scale: Displacement scale (1-4, corresponding to amplitudes ~0.2-0.8) - max_level: Maximum allowed scale + scale: Displacement scale (1-max_level uses trajectory frames; >max_level extrapolates) + max_level: Trajectory frame limit (beyond this, extrapolation is used) + mode_displacement: Normal mode displacement vector from the Hessian (shape: n_atoms x 3). + Required for scale > max_level; ignored otherwise. print_output: Print status messages Returns ------- (forward_path, reverse_path) if successful, else None """ - n_frames = len(frames) - - if not (1 <= scale <= max_level): - logger.warning(f"Invalid scale {scale} (must be 1-{max_level})") + if scale < 1: + logger.warning(f"Invalid scale {scale} (must be >= 1)") if print_output: - print(f"Invalid scale {scale} (must be 1-{max_level}).") + print(f"Invalid scale {scale} (must be >= 1).") return None - # Calculate indices with wrapping support - minus_idx = ts_frame - scale - plus_idx = ts_frame + scale + n_frames = len(frames) # Normalize indices (allow Python-style negative indexing) def normalize_index(idx: int) -> Optional[int]: @@ -260,21 +262,48 @@ def normalize_index(idx: int) -> Optional[int]: return idx % n_frames return None - norm_minus = normalize_index(minus_idx) - norm_plus = normalize_index(plus_idx) - - if norm_minus is None or norm_plus is None: - logger.warning(f"Scale {scale} out of range for TS {ts_frame} (total {n_frames} frames)") - if print_output: - print(f"Scale {scale} out of range for TS {ts_frame} (total {n_frames} frames).") + if scale <= max_level: + # Use trajectory frames directly + norm_minus = normalize_index(ts_frame - scale) + norm_plus = normalize_index(ts_frame + scale) + + if norm_minus is None or norm_plus is None: + logger.warning(f"Scale {scale} out of range for TS {ts_frame} (total {n_frames} frames)") + if print_output: + print(f"Scale {scale} out of range for TS {ts_frame} (total {n_frames} frames).") + return None + + paths = write_displaced_structures(frames, prefix=output_prefix, indices=[norm_minus, norm_plus]) + if len(paths) == 2: + logger.info(f"Saved displaced pair (±{scale}): {os.path.basename(paths[0])}, {os.path.basename(paths[1])}") + if print_output: + print(f"Saved displaced pair (±{scale}): {os.path.basename(paths[0])}, {os.path.basename(paths[1])}") + return (paths[0], paths[1]) return None - - paths = write_displaced_structures(frames, prefix=output_prefix, indices=[norm_minus, norm_plus]) - - if len(paths) == 2: - logger.info(f"Saved displaced pair (±{scale}): {os.path.basename(paths[0])}, {os.path.basename(paths[1])}") + else: + # Extrapolate beyond trajectory using the Hessian normal mode vector + if mode_displacement is None: + logger.warning(f"Scale {scale} exceeds trajectory range and no mode displacement vector available") + if print_output: + print(f"Scale {scale} exceeds trajectory range and no mode displacement vector available.") + return None + + ts_coords = frames[ts_frame]["positions"] + symbols = frames[ts_frame]["symbols"] + amp = scale * 0.2 + f_coords = ts_coords + amp * mode_displacement + r_coords = ts_coords - amp * mode_displacement + + f_path = f"{output_prefix}_F.xyz" + r_path = f"{output_prefix}_R.xyz" + write_xyz(f_path, symbols, f_coords) + write_xyz(r_path, symbols, r_coords) + + logger.info( + f"Saved displaced pair (±{scale}, extrapolated): {os.path.basename(f_path)}, {os.path.basename(r_path)}" + ) if print_output: - print(f"Saved displaced pair (±{scale}): {os.path.basename(paths[0])}, {os.path.basename(paths[1])}") - return (paths[0], paths[1]) - - return None + print( + f"Saved displaced pair (±{scale}, extrapolated): {os.path.basename(f_path)}, {os.path.basename(r_path)}" + ) + return (f_path, r_path) diff --git a/uv.lock b/uv.lock index d1ed973..fd285ef 100644 --- a/uv.lock +++ b/uv.lock @@ -21,13 +21,14 @@ dependencies = [ { 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