mirror of https://gitlab.com/QEF/q-e.git
240 lines
12 KiB
EmacsLisp
240 lines
12 KiB
EmacsLisp
;; pw-mode.el
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;;
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;; Copyright (C) 2016 Quantum ESPRESSO group
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;; This file is distributed under the terms of the
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;; GNU General Public License. See the file `License'
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;; in the root directory of the present distribution,
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;; or http://www.gnu.org/copyleft/gpl.txt .
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;;
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;; Author: Anton Kokalj (tone.kokalj at ijs.si)
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;;
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;; Acknowledgments:
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;;
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;; The implementation of qe-modes package was made possible by several
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;; useful and helpful resources that are gratefully acknowledged, in
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;; particular: "Mode Tutorial" of Scott Andrew Borton
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;; (https://www.emacswiki.org/emacs/ModeTutorial, for indentation
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;; code), "Derived Mode" and "Sample Mode" pages
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;; (https://www.emacswiki.org/emacs/DerivedMode,
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;; https://www.emacswiki.org/emacs/SampleMode) as well as the very
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;; useful resources of Xah Lee
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;; (http://ergoemacs.org/emacs/elisp_syntax_coloring.html). Sebastijan
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;; Peljhan is acknowledged for his work on `xsf-mode' that inspired
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;; the idea of writing the qe-modes. Last but not the least,
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;; Hongyi Zhao contributed the ido-completion-read snippet of
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;; code for selecting the values for the card's flags.
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;; This file is not part of GNU Emacs.
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; This program is free software; you can redistribute it and/or modify
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;; it under the terms of the GNU General Public License as published by
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;; the Free Software Foundation; either version 2, or (at your option)
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;; any later version.
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;;
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;; This lisp script is distributed in the hope that it will be useful,
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;; but WITHOUT ANY WARRANTY; without even the implied warranty of
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;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
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;;
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;; Permission is granted to distribute copies of this lisp script
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;; provided the copyright notice and this permission are preserved in
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;; all copies.
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;;
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;; You should have received a copy of the GNU General Public License
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;; along with this program; if not, you can either send email to this
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;; program's maintainer or write to: The Free Software Foundation,
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;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; send bug reports to the author (tone.kokalj at ijs.si)
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;;; Commentary:
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;; This is the `pw-mode', a major mode for composing the Quantum ESPRESSO
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;; QE-pw.x input files. For the installation and usage, see the
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;; user_guide.pdf in the Doc/ subdirectory of the original package
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;; (quick installation instructions are also available in the README
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;; file of the original package).
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;;; Code:
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(require 'font-lock)
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(require 'regexp-opt)
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(defvar pw-mode-hook nil)
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; basic variables
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;; pw's supercards (if any)
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(defvar pw-open-supercards (list ))
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(defvar pw-closed-supercards (list ))
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;; pw's namelists
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(defvar pw-namelists (list "&CELL" "&CONTROL" "&ELECTRONS" "&FCP" "&IONS" "&RISM" "&SYSTEM" ))
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(defvar qe-end-namelist (list "&END" "/"))
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;; pw's variables
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(defvar pw-vars (list "A" "B" "C" "Hubbard_alpha" "Hubbard_beta" "Hubbard_occ" "ace" "adaptive_thr" "angle1" "angle2" "assume_isolated" "bfgs_ndim" "block" "block_1" "block_2" "block_height" "calculation" "cell_dofree" "cell_dynamics" "cell_factor" "celldm" "closure" "constrained_magnetization" "conv_thr" "conv_thr_init" "conv_thr_multi" "cosAB" "cosAC" "cosBC" "degauss" "degauss_cond" "delta_t" "dftd3_threebody" "dftd3_version" "diago_cg_maxiter" "diago_david_ndim" "diago_full_acc" "diago_gs_nblock" "diago_ppcg_maxiter" "diago_rmm_conv" "diago_rmm_ndim" "diago_thr_init" "diagonalization" "dipfield" "disk_io" "dmft" "dmft_prefix" "dt" "eamp" "ecfixed" "ecutfock" "ecutrho" "ecutsolv" "ecutvcut" "ecutwfc" "edir" "efield" "efield_cart" "efield_phase" "electron_maxstep" "emaxpos" "ensemble_energies" "eopreg" "esm_bc" "esm_efield" "esm_nfit" "esm_w" "etot_conv_thr" "exx_fraction" "exx_maxstep" "exxdiv_treatment" "fcp_conv_thr" "fcp_delta_t" "fcp_dynamics" "fcp_mass" "fcp_mu" "fcp_ndiis" "fcp_nraise" "fcp_temperature" "fcp_tempw" "fcp_tolp" "fcp_velocity" "fire_alpha_init" "fire_dtmax" "fire_f_dec" "fire_f_inc" "fire_falpha" "fire_nmin" "fixed_magnetization" "forc_conv_thr" "force_symmorphic" "freeze_all_atoms" "gate" "gcscf_beta" "gcscf_conv_thr" "gcscf_mu" "gdir" "ibrav" "input_dft" "ion_dynamics" "ion_positions" "ion_temperature" "ion_velocities" "iprint" "lambda" "laue_both_hands" "laue_buffer_left" "laue_buffer_right" "laue_expand_left" "laue_expand_right" "laue_nfit" "laue_starting_left" "laue_starting_right" "laue_wall" "laue_wall_epsilon" "laue_wall_lj6" "laue_wall_rho" "laue_wall_sigma" "laue_wall_z" "lberry" "lelfield" "lfcp" "lforcet" "lgcscf" "lkpoint_dir" "localization_thr" "london" "london_c6" "london_rcut" "london_rvdw" "london_s6" "lorbm" "lspinorb" "max_seconds" "mdiis1d_size" "mdiis1d_step" "mdiis3d_size" "mdiis3d_step" "mixing_beta" "mixing_fixed_ns" "mixing_mode" "mixing_ndim" "nat" "nberrycyc" "nbnd" "nbnd_cond" "nelec_cond" "nextffield" "no_t_rev" "noinv" "noncolin" "nosym" "nosym_evc" "nppstr" "nqx1" "nqx2" "nqx3" "nr1" "nr1s" "nr2" "nr2s" "nr3" "nr3s" "nraise" "nsolv" "nspin" "nstep" "ntyp" "occupations" "one_atom_occupations" "origin_choice" "outdir" "pol_type" "pot_extrapolation" "prefix" "press" "press_conv_thr" "pseudo_dir" "q2sigma" "qcutz" "real_space" "refold_pos" "relaxz" "remove_rigid_rot" "report" "restart_mode" "rhombohedral" "rism1d_bond_width" "rism1d_conv_thr" "rism1d_dielectric" "rism1d_maxstep" "rism1d_molesize" "rism1d_nproc" "rism3d_conv_level" "rism3d_conv_thr" "rism3d_maxstep" "rism3d_planar_average" "scf_must_converge" "sci_cb" "sci_vb" "screening_parameter" "sic_energy" "sic_gamma" "smear1d" "smear3d" "smearing" "solute_epsilon" "solute_lj" "solute_sigma" "space_group" "starting1d" "starting3d" "starting_charge" "starting_magnetization" "starting_ns_eigenvalue" "starting_spin_angle" "startingpot" "startingwfc" "tefield" "tempv" "tempw" "title" "tolp" "tot_charge" "tot_magnetization" "tprnfor" "tqr" "trism" "trust_radius_ini" "trust_radius_max" "trust_radius_min" "ts_vdw_econv_thr" "ts_vdw_isolated" "tstress" "twochem" "uniqueb" "upscale" "use_all_frac" "vdw_corr" "verbosity" "w_1" "w_2" "wf_collect" "wfc_extrapolation" "wfcdir" "wmass" "x_gamma_extrapolation" "xdm" "xdm_a1" "xdm_a2" "zgate" ))
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;; pw's cards & keywords
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(defvar pw-cards (list "ADDITIONAL_K_POINTS" "ATOMIC_FORCES" "ATOMIC_POSITIONS" "ATOMIC_SPECIES" "ATOMIC_VELOCITIES" "CELL_PARAMETERS" "CONSTRAINTS" "HUBBARD" "J0" "K_POINTS" "OCCUPATIONS" "SOLVENTS" "U" "V" ))
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;; pw's flags
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(defvar pw-flags (list "1/cell" "a.u" "alat" "angstrom" "atomic" "automatic" "bohr" "crystal" "crystal_b" "crystal_c" "crystal_sg" "g/cm^3" "gamma" "mol/L" "norm-atomic" "ortho-atomic" "pseudo" "tpiba" "tpiba_b" "tpiba_c" "wf" ))
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; derived variables
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(defvar pw-open-supercards-regexp (regexp-opt pw-open-supercards 'symbols)) ; may not exists
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(defvar pw-closed-supercards-regexp (regexp-opt pw-closed-supercards 'symbols)) ; may not exists
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(defvar pw-cards-regexp (regexp-opt
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(append pw-cards pw-open-supercards) 'symbols))
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(defvar pw-flags-regexp (regexp-opt pw-flags 'symbols))
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(defvar pw-namelist-face (cons (regexp-opt (append pw-namelists qe-end-namelist) 'symbols) font-lock-function-name-face))
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(defvar pw-variable-face (cons (regexp-opt pw-vars 'symbols) font-lock-variable-name-face))
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;; logical values as constants
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(defvar qe-logic-face (cons (regexp-opt (list ".t." ".true." ".f." ".false.")) font-lock-constant-face))
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; regexp for indentation
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(defvar pw-decr-indent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
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(defvar pw-decr-indent-re (concat "^[ \t]*" (regexp-opt
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(append pw-cards pw-open-supercards pw-closed-supercards) t)))
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;;
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(defvar pw-deindent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
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;;
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(defvar pw-indent-fold-t-re (concat "^[ \t]*" (regexp-opt pw-namelists t)))
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(defvar pw-indent-re (concat "^[ \t]*" (regexp-opt pw-cards t)))
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; supercards, cards and flags are case sensitive -- here are the corresponding matchers
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(defun pw-closed-supercards-matcher (limit)
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(let ((case-fold-search nil))
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(re-search-forward pw-closed-supercards-regexp limit 'no-error)))
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(defun pw-cards-matcher (limit)
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(let ((case-fold-search nil))
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(re-search-forward pw-cards-regexp limit 'no-error)))
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(defun pw-flags-matcher (limit)
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(let ((case-fold-search nil))
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(re-search-forward pw-flags-regexp limit 'no-error)))
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(font-lock-add-keywords 'pw-mode (list
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pw-namelist-face
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pw-variable-face
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qe-logic-face
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'("," . font-lock-builtin-face)
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'("(" . font-lock-builtin-face)
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'(")" . font-lock-builtin-face)
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))
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; register the keywords
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(font-lock-add-keywords 'pw-mode '(
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(pw-closed-supercards-matcher 1 font-lock-preprocessor-face t)
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(pw-cards-matcher 1 font-lock-keyword-face t)
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(pw-flags-matcher 1 font-lock-type-face t)
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))
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;;(defvar pw-keywords '(pw-namelist-face pw-variable-face))
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(defvar pw-keywords '(((list "") . font-lock-constant-face)))
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; define the sytnax of strings
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(defvar pw-mode-syntax-table
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(let ((table (make-syntax-table)))
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(modify-syntax-entry ?\' "\"'" table)
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(modify-syntax-entry ?\" "\"\"" table)
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table)
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"Syntax table in use in `pw-mode' buffers.")
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; code for auto-indenting
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(defvar qe-indent 3)
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(defun pw-indent-line ()
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"Indent current line according to pw input syntax."
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(interactive)
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(beginning-of-line)
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(if (bobp)
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(indent-line-to 0) ; First line indented to column 0
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(let ((not-indented t) cur-indent)
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(if (or (looking-at pw-decr-indent-fold-t-re)
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(let ((case-fold-search nil)) (looking-at pw-decr-indent-re))) ; If the line we are looking at is the end of a block, then decrease the indentation
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(progn
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(save-excursion
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(forward-line -1)
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(setq cur-indent (- (current-indentation) qe-indent)))
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(if (< cur-indent 0) ; We can't indent past the left margin
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(setq cur-indent 0)))
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(save-excursion
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(while not-indented ; Iterate backwards until we find an indentation hint
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(forward-line -1)
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(if (looking-at pw-deindent-fold-t-re) ; This hint indicates that we need to indent at the level of the "/" token
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(progn
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(setq cur-indent (current-indentation))
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(setq not-indented nil))
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(if (or (looking-at pw-indent-fold-t-re)
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(let ((case-fold-search nil)) (looking-at pw-indent-re))) ; This hint indicates that we need to indent an extra level
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(progn
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(setq cur-indent (+ (current-indentation) qe-indent)) ; Do the actual indenting
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(setq not-indented nil))
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(if (bobp)
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(setq not-indented nil)))))))
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(if cur-indent
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(indent-line-to cur-indent)
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(indent-line-to 0))))) ; If we didn't see an indentation hint, then allow no indentation
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; define the pw-mode as derived-mode
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(define-derived-mode pw-mode prog-mode
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"QE-pw.x"
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"Major mode for editing Qunatum-ESPRESSO input files (QE-pw.x mode)"
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(setq font-lock-defaults '((pw-keywords) nil t))
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(set (make-local-variable 'indent-line-function) 'pw-indent-line)
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;; define the syntax of comments
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(setq comment-start "!")
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(setq comment-end "")
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(modify-syntax-entry ?! "< b" pw-mode-syntax-table)
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(modify-syntax-entry ?\n "> b" pw-mode-syntax-table)
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(modify-syntax-entry ?= " " pw-mode-syntax-table) ;; treat "=" non symbol constituent
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;; end
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)
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;; free memory
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(setq pw-namelists nil)
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(setq pw-vars nil)
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(setq pw-cards nil)
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(setq pw-flags nil)
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(setq pw-open-supercards nil)
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(setq pw-closed-supercards nil)
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(require 'qe-funcs)
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(provide 'pw-mode)
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