Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Define the molecule kind structure types and the corresponding
10 : !> functionality
11 : !> \par History
12 : !> Teodoro Laino [tlaino] 12.2008 - Preparing for VIRTUAL SITE constraints
13 : !> (patch by Marcel Baer)
14 : !> \author Matthias Krack (22.08.2003)
15 : ! **************************************************************************************************
16 : MODULE molecule_kind_types
17 : USE atomic_kind_types, ONLY: atomic_kind_type,&
18 : get_atomic_kind
19 : USE cell_types, ONLY: periodicity_string,&
20 : use_perd_x,&
21 : use_perd_xy,&
22 : use_perd_xyz,&
23 : use_perd_xz,&
24 : use_perd_y,&
25 : use_perd_yz,&
26 : use_perd_z
27 : USE colvar_types, ONLY: &
28 : Wc_colvar_id, acid_hyd_dist_colvar_id, acid_hyd_shell_colvar_id, angle_colvar_id, &
29 : colvar_counters, combine_colvar_id, coord_colvar_id, dfunct_colvar_id, dist_colvar_id, &
30 : distance_from_path_colvar_id, gyration_colvar_id, hbp_colvar_id, hydronium_dist_colvar_id, &
31 : hydronium_shell_colvar_id, mindist_colvar_id, no_colvar_id, plane_distance_colvar_id, &
32 : plane_plane_angle_colvar_id, population_colvar_id, qparm_colvar_id, &
33 : reaction_path_colvar_id, ring_puckering_colvar_id, rmsd_colvar_id, rotation_colvar_id, &
34 : torsion_colvar_id, u_colvar_id, xyz_diag_colvar_id, xyz_outerdiag_colvar_id
35 : USE cp_log_handling, ONLY: cp_get_default_logger,&
36 : cp_logger_type
37 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
38 : cp_print_key_unit_nr
39 : USE cp_units, ONLY: cp_unit_from_cp2k
40 : USE force_field_kind_types, ONLY: &
41 : bend_kind_type, bond_kind_type, do_ff_undef, impr_kind_dealloc_ref, impr_kind_type, &
42 : opbend_kind_type, torsion_kind_dealloc_ref, torsion_kind_type, ub_kind_dealloc_ref, &
43 : ub_kind_type
44 : USE input_section_types, ONLY: section_vals_type
45 : USE kinds, ONLY: default_string_length,&
46 : dp
47 : USE shell_potential_types, ONLY: shell_kind_type
48 : #include "../base/base_uses.f90"
49 :
50 : IMPLICIT NONE
51 :
52 : PRIVATE
53 :
54 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'molecule_kind_types'
55 :
56 : ! Define the derived structure types
57 :
58 : TYPE atom_type
59 : TYPE(atomic_kind_type), POINTER :: atomic_kind => NULL()
60 : INTEGER :: id_name = 0
61 : END TYPE atom_type
62 :
63 : TYPE shell_type
64 : INTEGER :: a = 0
65 : CHARACTER(LEN=default_string_length) :: name = ""
66 : TYPE(shell_kind_type), POINTER :: shell_kind => NULL()
67 : END TYPE shell_type
68 :
69 : TYPE bond_type
70 : INTEGER :: a = 0, b = 0
71 : INTEGER :: id_type = do_ff_undef, itype = 0
72 : TYPE(bond_kind_type), POINTER :: bond_kind => NULL()
73 : END TYPE bond_type
74 :
75 : TYPE bend_type
76 : INTEGER :: a = 0, b = 0, c = 0
77 : INTEGER :: id_type = do_ff_undef, itype = 0
78 : TYPE(bend_kind_type), POINTER :: bend_kind => NULL()
79 : END TYPE bend_type
80 :
81 : TYPE ub_type
82 : INTEGER :: a = 0, b = 0, c = 0
83 : INTEGER :: id_type = do_ff_undef, itype = 0
84 : TYPE(ub_kind_type), POINTER :: ub_kind => NULL()
85 : END TYPE ub_type
86 :
87 : TYPE torsion_type
88 : INTEGER :: a = 0, b = 0, c = 0, d = 0
89 : INTEGER :: id_type = do_ff_undef, itype = 0
90 : TYPE(torsion_kind_type), POINTER :: torsion_kind => NULL()
91 : END TYPE torsion_type
92 :
93 : TYPE impr_type
94 : INTEGER :: a = 0, b = 0, c = 0, d = 0
95 : INTEGER :: id_type = do_ff_undef, itype = 0
96 : TYPE(impr_kind_type), POINTER :: impr_kind => NULL()
97 : END TYPE impr_type
98 :
99 : TYPE opbend_type
100 : INTEGER :: a = 0, b = 0, c = 0, d = 0
101 : INTEGER :: id_type = do_ff_undef, itype = 0
102 : TYPE(opbend_kind_type), POINTER :: opbend_kind => NULL()
103 : END TYPE opbend_type
104 :
105 : TYPE restraint_type
106 : LOGICAL :: active = .FALSE.
107 : REAL(KIND=dp) :: k0 = 0.0_dp
108 : END TYPE restraint_type
109 :
110 : ! Constraint types
111 : TYPE colvar_constraint_type
112 : INTEGER :: type_id = no_colvar_id
113 : INTEGER :: inp_seq_num = 0
114 : LOGICAL :: use_points = .FALSE.
115 : REAL(KIND=dp) :: expected_value = 0.0_dp
116 : REAL(KIND=dp) :: expected_value_growth_speed = 0.0_dp
117 : INTEGER, POINTER, DIMENSION(:) :: i_atoms => NULL()
118 : TYPE(restraint_type) :: restraint = restraint_type()
119 : END TYPE colvar_constraint_type
120 :
121 : TYPE g3x3_constraint_type
122 : INTEGER :: a = 0, b = 0, c = 0
123 : REAL(KIND=dp) :: dab = 0.0_dp, dac = 0.0_dp, dbc = 0.0_dp
124 : TYPE(restraint_type) :: restraint = restraint_type()
125 : END TYPE g3x3_constraint_type
126 :
127 : TYPE g4x6_constraint_type
128 : INTEGER :: a = 0, b = 0, c = 0, d = 0
129 : REAL(KIND=dp) :: dab = 0.0_dp, dac = 0.0_dp, dbc = 0.0_dp, &
130 : dad = 0.0_dp, dbd = 0.0_dp, dcd = 0.0_dp
131 : TYPE(restraint_type) :: restraint = restraint_type()
132 : END TYPE g4x6_constraint_type
133 :
134 : TYPE vsite_constraint_type
135 : INTEGER :: a = 0, b = 0, c = 0, d = 0
136 : REAL(KIND=dp) :: wbc = 0.0_dp, wdc = 0.0_dp
137 : TYPE(restraint_type) :: restraint = restraint_type()
138 : END TYPE vsite_constraint_type
139 :
140 : TYPE fixd_constraint_type
141 : TYPE(restraint_type) :: restraint = restraint_type()
142 : INTEGER :: fixd = 0, itype = 0
143 : REAL(KIND=dp), DIMENSION(3) :: coord = 0.0_dp
144 : END TYPE fixd_constraint_type
145 :
146 : TYPE local_fixd_constraint_type
147 : INTEGER :: ifixd_index = 0, ikind = 0
148 : END TYPE local_fixd_constraint_type
149 :
150 : ! Molecule kind type
151 : TYPE molecule_kind_type
152 : TYPE(atom_type), DIMENSION(:), POINTER :: atom_list => NULL()
153 : TYPE(bond_kind_type), DIMENSION(:), POINTER :: bond_kind_set => NULL()
154 : TYPE(bond_type), DIMENSION(:), POINTER :: bond_list => NULL()
155 : TYPE(bend_kind_type), DIMENSION(:), POINTER :: bend_kind_set => NULL()
156 : TYPE(bend_type), DIMENSION(:), POINTER :: bend_list => NULL()
157 : TYPE(ub_kind_type), DIMENSION(:), POINTER :: ub_kind_set => NULL()
158 : TYPE(ub_type), DIMENSION(:), POINTER :: ub_list => NULL()
159 : TYPE(torsion_kind_type), DIMENSION(:), POINTER :: torsion_kind_set => NULL()
160 : TYPE(torsion_type), DIMENSION(:), POINTER :: torsion_list => NULL()
161 : TYPE(impr_kind_type), DIMENSION(:), POINTER :: impr_kind_set => NULL()
162 : TYPE(impr_type), DIMENSION(:), POINTER :: impr_list => NULL()
163 : TYPE(opbend_kind_type), DIMENSION(:), POINTER :: opbend_kind_set => NULL()
164 : TYPE(opbend_type), DIMENSION(:), POINTER :: opbend_list => NULL()
165 : TYPE(colvar_constraint_type), DIMENSION(:), &
166 : POINTER :: colv_list => NULL()
167 : TYPE(g3x3_constraint_type), DIMENSION(:), POINTER :: g3x3_list => NULL()
168 : TYPE(g4x6_constraint_type), DIMENSION(:), POINTER :: g4x6_list => NULL()
169 : TYPE(vsite_constraint_type), DIMENSION(:), POINTER :: vsite_list => NULL()
170 : TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list => NULL()
171 : TYPE(shell_type), DIMENSION(:), POINTER :: shell_list => NULL()
172 : CHARACTER(LEN=default_string_length) :: name = ""
173 : REAL(KIND=dp) :: charge = 0.0_dp, &
174 : mass = 0.0_dp
175 : INTEGER :: kind_number = 0, &
176 : natom = 0, &
177 : nbond = 0, &
178 : nbend = 0, &
179 : nimpr = 0, &
180 : nopbend = 0, &
181 : ntorsion = 0, &
182 : nub = 0, &
183 : ng3x3 = 0, &
184 : ng3x3_restraint = 0, &
185 : ng4x6 = 0, &
186 : ng4x6_restraint = 0, &
187 : nvsite = 0, &
188 : nvsite_restraint = 0, &
189 : nfixd = 0, &
190 : nfixd_restraint = 0, &
191 : nmolecule = 0, &
192 : nshell = 0
193 : TYPE(colvar_counters) :: ncolv = colvar_counters()
194 : INTEGER :: nsgf = 0, &
195 : nelectron = 0, &
196 : nelectron_alpha = 0, &
197 : nelectron_beta = 0
198 : INTEGER, DIMENSION(:), POINTER :: molecule_list => NULL()
199 : LOGICAL :: molname_generated = .FALSE.
200 : END TYPE molecule_kind_type
201 :
202 : ! Public subroutines
203 : PUBLIC :: allocate_molecule_kind_set, &
204 : deallocate_molecule_kind_set, &
205 : get_molecule_kind, &
206 : get_molecule_kind_set, &
207 : set_molecule_kind, &
208 : write_molecule_kind_set, &
209 : setup_colvar_counters, &
210 : write_colvar_constraint, &
211 : write_fixd_constraint, &
212 : write_g3x3_constraint, &
213 : write_g4x6_constraint
214 :
215 : ! Public data types
216 : PUBLIC :: atom_type, &
217 : bend_type, &
218 : bond_type, &
219 : ub_type, &
220 : torsion_type, &
221 : impr_type, &
222 : opbend_type, &
223 : colvar_constraint_type, &
224 : g3x3_constraint_type, &
225 : g4x6_constraint_type, &
226 : vsite_constraint_type, &
227 : fixd_constraint_type, &
228 : local_fixd_constraint_type, &
229 : molecule_kind_type, &
230 : shell_type
231 :
232 : CONTAINS
233 :
234 : ! **************************************************************************************************
235 : !> \brief ...
236 : !> \param colv_list ...
237 : !> \param ncolv ...
238 : ! **************************************************************************************************
239 146787 : SUBROUTINE setup_colvar_counters(colv_list, ncolv)
240 : TYPE(colvar_constraint_type), DIMENSION(:), &
241 : POINTER :: colv_list
242 : TYPE(colvar_counters), INTENT(OUT) :: ncolv
243 :
244 : INTEGER :: k
245 :
246 146787 : IF (ASSOCIATED(colv_list)) THEN
247 1070 : DO k = 1, SIZE(colv_list)
248 448 : IF (colv_list(k)%restraint%active) ncolv%nrestraint = ncolv%nrestraint + 1
249 622 : SELECT CASE (colv_list(k)%type_id)
250 : CASE (angle_colvar_id)
251 50 : ncolv%nangle = ncolv%nangle + 1
252 : CASE (coord_colvar_id)
253 2 : ncolv%ncoord = ncolv%ncoord + 1
254 : CASE (population_colvar_id)
255 0 : ncolv%npopulation = ncolv%npopulation + 1
256 : CASE (gyration_colvar_id)
257 0 : ncolv%ngyration = ncolv%ngyration + 1
258 : CASE (rotation_colvar_id)
259 0 : ncolv%nrot = ncolv%nrot + 1
260 : CASE (dist_colvar_id)
261 334 : ncolv%ndist = ncolv%ndist + 1
262 : CASE (dfunct_colvar_id)
263 4 : ncolv%ndfunct = ncolv%ndfunct + 1
264 : CASE (plane_distance_colvar_id)
265 0 : ncolv%nplane_dist = ncolv%nplane_dist + 1
266 : CASE (plane_plane_angle_colvar_id)
267 4 : ncolv%nplane_angle = ncolv%nplane_angle + 1
268 : CASE (torsion_colvar_id)
269 38 : ncolv%ntorsion = ncolv%ntorsion + 1
270 : CASE (qparm_colvar_id)
271 0 : ncolv%nqparm = ncolv%nqparm + 1
272 : CASE (xyz_diag_colvar_id)
273 6 : ncolv%nxyz_diag = ncolv%nxyz_diag + 1
274 : CASE (xyz_outerdiag_colvar_id)
275 6 : ncolv%nxyz_outerdiag = ncolv%nxyz_outerdiag + 1
276 : CASE (hydronium_shell_colvar_id)
277 0 : ncolv%nhydronium_shell = ncolv%nhydronium_shell + 1
278 : CASE (hydronium_dist_colvar_id)
279 0 : ncolv%nhydronium_dist = ncolv%nhydronium_dist + 1
280 : CASE (acid_hyd_dist_colvar_id)
281 0 : ncolv%nacid_hyd_dist = ncolv%nacid_hyd_dist + 1
282 : CASE (acid_hyd_shell_colvar_id)
283 0 : ncolv%nacid_hyd_shell = ncolv%nacid_hyd_shell + 1
284 : CASE (reaction_path_colvar_id)
285 2 : ncolv%nreactionpath = ncolv%nreactionpath + 1
286 : CASE (combine_colvar_id)
287 2 : ncolv%ncombinecvs = ncolv%ncombinecvs + 1
288 : CASE DEFAULT
289 448 : CPABORT("")
290 : END SELECT
291 : END DO
292 : END IF
293 : ncolv%ntot = ncolv%ndist + &
294 : ncolv%nangle + &
295 : ncolv%ntorsion + &
296 : ncolv%ncoord + &
297 : ncolv%nplane_dist + &
298 : ncolv%nplane_angle + &
299 : ncolv%ndfunct + &
300 : ncolv%nrot + &
301 : ncolv%nqparm + &
302 : ncolv%nxyz_diag + &
303 : ncolv%nxyz_outerdiag + &
304 : ncolv%nhydronium_shell + &
305 : ncolv%nhydronium_dist + &
306 : ncolv%nacid_hyd_dist + &
307 : ncolv%nacid_hyd_shell + &
308 : ncolv%nreactionpath + &
309 : ncolv%ncombinecvs + &
310 : ncolv%npopulation + &
311 146787 : ncolv%ngyration
312 :
313 146787 : END SUBROUTINE setup_colvar_counters
314 :
315 : ! **************************************************************************************************
316 : !> \brief Allocate and initialize a molecule kind set.
317 : !> \param molecule_kind_set ...
318 : !> \param nmolecule_kind ...
319 : !> \date 22.08.2003
320 : !> \author Matthias Krack
321 : !> \version 1.0
322 : ! **************************************************************************************************
323 10274 : SUBROUTINE allocate_molecule_kind_set(molecule_kind_set, nmolecule_kind)
324 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
325 : INTEGER, INTENT(IN) :: nmolecule_kind
326 :
327 : INTEGER :: imolecule_kind
328 :
329 10274 : IF (ASSOCIATED(molecule_kind_set)) THEN
330 0 : CALL deallocate_molecule_kind_set(molecule_kind_set)
331 : END IF
332 :
333 167251 : ALLOCATE (molecule_kind_set(nmolecule_kind))
334 :
335 146703 : DO imolecule_kind = 1, nmolecule_kind
336 136429 : molecule_kind_set(imolecule_kind)%kind_number = imolecule_kind
337 : CALL setup_colvar_counters(molecule_kind_set(imolecule_kind)%colv_list, &
338 146703 : molecule_kind_set(imolecule_kind)%ncolv)
339 : END DO
340 :
341 10274 : END SUBROUTINE allocate_molecule_kind_set
342 :
343 : ! **************************************************************************************************
344 : !> \brief Deallocate a molecule kind set.
345 : !> \param molecule_kind_set ...
346 : !> \date 22.08.2003
347 : !> \author Matthias Krack
348 : !> \version 1.0
349 : ! **************************************************************************************************
350 10274 : SUBROUTINE deallocate_molecule_kind_set(molecule_kind_set)
351 :
352 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
353 :
354 : INTEGER :: i, imolecule_kind, j, nmolecule_kind
355 :
356 10274 : IF (ASSOCIATED(molecule_kind_set)) THEN
357 :
358 10274 : nmolecule_kind = SIZE(molecule_kind_set)
359 :
360 146703 : DO imolecule_kind = 1, nmolecule_kind
361 :
362 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%atom_list)) THEN
363 136429 : DEALLOCATE (molecule_kind_set(imolecule_kind)%atom_list)
364 : END IF
365 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%bend_kind_set)) THEN
366 122739 : DO i = 1, SIZE(molecule_kind_set(imolecule_kind)%bend_kind_set)
367 93640 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%bend_kind_set(i)%legendre%coeffs)) &
368 31166 : DEALLOCATE (molecule_kind_set(imolecule_kind)%bend_kind_set(i)%legendre%coeffs)
369 : END DO
370 29099 : DEALLOCATE (molecule_kind_set(imolecule_kind)%bend_kind_set)
371 : END IF
372 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%bend_list)) THEN
373 136429 : DEALLOCATE (molecule_kind_set(imolecule_kind)%bend_list)
374 : END IF
375 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%ub_list)) THEN
376 136429 : DEALLOCATE (molecule_kind_set(imolecule_kind)%ub_list)
377 : END IF
378 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%ub_kind_set)) THEN
379 29085 : CALL ub_kind_dealloc_ref(molecule_kind_set(imolecule_kind)%ub_kind_set)
380 : END IF
381 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%impr_list)) THEN
382 136429 : DEALLOCATE (molecule_kind_set(imolecule_kind)%impr_list)
383 : END IF
384 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%impr_kind_set)) THEN
385 4882 : DO i = 1, SIZE(molecule_kind_set(imolecule_kind)%impr_kind_set)
386 4882 : CALL impr_kind_dealloc_ref() !This Subroutine doesn't deallocate anything, maybe needs to be implemented
387 : END DO
388 1672 : DEALLOCATE (molecule_kind_set(imolecule_kind)%impr_kind_set)
389 : END IF
390 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%opbend_list)) THEN
391 136429 : DEALLOCATE (molecule_kind_set(imolecule_kind)%opbend_list)
392 : END IF
393 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%opbend_kind_set)) THEN
394 1672 : DEALLOCATE (molecule_kind_set(imolecule_kind)%opbend_kind_set)
395 : END IF
396 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%bond_kind_set)) THEN
397 29429 : DEALLOCATE (molecule_kind_set(imolecule_kind)%bond_kind_set)
398 : END IF
399 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%bond_list)) THEN
400 136429 : DEALLOCATE (molecule_kind_set(imolecule_kind)%bond_list)
401 : END IF
402 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%colv_list)) THEN
403 960 : DO j = 1, SIZE(molecule_kind_set(imolecule_kind)%colv_list)
404 960 : DEALLOCATE (molecule_kind_set(imolecule_kind)%colv_list(j)%i_atoms)
405 : END DO
406 578 : DEALLOCATE (molecule_kind_set(imolecule_kind)%colv_list)
407 : END IF
408 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%g3x3_list)) THEN
409 270 : DEALLOCATE (molecule_kind_set(imolecule_kind)%g3x3_list)
410 : END IF
411 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%g4x6_list)) THEN
412 20 : DEALLOCATE (molecule_kind_set(imolecule_kind)%g4x6_list)
413 : END IF
414 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%vsite_list)) THEN
415 10 : DEALLOCATE (molecule_kind_set(imolecule_kind)%vsite_list)
416 : END IF
417 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%fixd_list)) THEN
418 4926 : DEALLOCATE (molecule_kind_set(imolecule_kind)%fixd_list)
419 : END IF
420 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%torsion_kind_set)) THEN
421 83961 : DO i = 1, SIZE(molecule_kind_set(imolecule_kind)%torsion_kind_set)
422 83961 : CALL torsion_kind_dealloc_ref(molecule_kind_set(imolecule_kind)%torsion_kind_set(i))
423 : END DO
424 5532 : DEALLOCATE (molecule_kind_set(imolecule_kind)%torsion_kind_set)
425 : END IF
426 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%shell_list)) THEN
427 10874 : DEALLOCATE (molecule_kind_set(imolecule_kind)%shell_list)
428 : END IF
429 136429 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%torsion_list)) THEN
430 136429 : DEALLOCATE (molecule_kind_set(imolecule_kind)%torsion_list)
431 : END IF
432 146703 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%molecule_list)) THEN
433 136429 : DEALLOCATE (molecule_kind_set(imolecule_kind)%molecule_list)
434 : END IF
435 : END DO
436 :
437 10274 : DEALLOCATE (molecule_kind_set)
438 : END IF
439 10274 : NULLIFY (molecule_kind_set)
440 :
441 10274 : END SUBROUTINE deallocate_molecule_kind_set
442 :
443 : ! **************************************************************************************************
444 : !> \brief Get informations about a molecule kind.
445 : !> \param molecule_kind ...
446 : !> \param atom_list ...
447 : !> \param bond_list ...
448 : !> \param bend_list ...
449 : !> \param ub_list ...
450 : !> \param impr_list ...
451 : !> \param opbend_list ...
452 : !> \param colv_list ...
453 : !> \param fixd_list ...
454 : !> \param g3x3_list ...
455 : !> \param g4x6_list ...
456 : !> \param vsite_list ...
457 : !> \param torsion_list ...
458 : !> \param shell_list ...
459 : !> \param name ...
460 : !> \param mass ...
461 : !> \param charge ...
462 : !> \param kind_number ...
463 : !> \param natom ...
464 : !> \param nbend ...
465 : !> \param nbond ...
466 : !> \param nub ...
467 : !> \param nimpr ...
468 : !> \param nopbend ...
469 : !> \param nconstraint ...
470 : !> \param nconstraint_fixd ...
471 : !> \param nfixd ...
472 : !> \param ncolv ...
473 : !> \param ng3x3 ...
474 : !> \param ng4x6 ...
475 : !> \param nvsite ...
476 : !> \param nfixd_restraint ...
477 : !> \param ng3x3_restraint ...
478 : !> \param ng4x6_restraint ...
479 : !> \param nvsite_restraint ...
480 : !> \param nrestraints ...
481 : !> \param nmolecule ...
482 : !> \param nsgf ...
483 : !> \param nshell ...
484 : !> \param ntorsion ...
485 : !> \param molecule_list ...
486 : !> \param nelectron ...
487 : !> \param nelectron_alpha ...
488 : !> \param nelectron_beta ...
489 : !> \param bond_kind_set ...
490 : !> \param bend_kind_set ...
491 : !> \param ub_kind_set ...
492 : !> \param impr_kind_set ...
493 : !> \param opbend_kind_set ...
494 : !> \param torsion_kind_set ...
495 : !> \param molname_generated ...
496 : !> \date 27.08.2003
497 : !> \author Matthias Krack
498 : !> \version 1.0
499 : ! **************************************************************************************************
500 16468556 : SUBROUTINE get_molecule_kind(molecule_kind, atom_list, bond_list, bend_list, &
501 : ub_list, impr_list, opbend_list, colv_list, fixd_list, &
502 : g3x3_list, g4x6_list, vsite_list, torsion_list, shell_list, &
503 : name, mass, charge, kind_number, natom, nbend, nbond, nub, &
504 : nimpr, nopbend, nconstraint, nconstraint_fixd, nfixd, ncolv, ng3x3, ng4x6, &
505 : nvsite, nfixd_restraint, ng3x3_restraint, ng4x6_restraint, &
506 : nvsite_restraint, nrestraints, nmolecule, nsgf, nshell, ntorsion, &
507 : molecule_list, nelectron, nelectron_alpha, nelectron_beta, &
508 : bond_kind_set, bend_kind_set, &
509 : ub_kind_set, impr_kind_set, opbend_kind_set, torsion_kind_set, &
510 : molname_generated)
511 :
512 : TYPE(molecule_kind_type), INTENT(IN) :: molecule_kind
513 : TYPE(atom_type), DIMENSION(:), OPTIONAL, POINTER :: atom_list
514 : TYPE(bond_type), DIMENSION(:), OPTIONAL, POINTER :: bond_list
515 : TYPE(bend_type), DIMENSION(:), OPTIONAL, POINTER :: bend_list
516 : TYPE(ub_type), DIMENSION(:), OPTIONAL, POINTER :: ub_list
517 : TYPE(impr_type), DIMENSION(:), OPTIONAL, POINTER :: impr_list
518 : TYPE(opbend_type), DIMENSION(:), OPTIONAL, POINTER :: opbend_list
519 : TYPE(colvar_constraint_type), DIMENSION(:), &
520 : OPTIONAL, POINTER :: colv_list
521 : TYPE(fixd_constraint_type), DIMENSION(:), &
522 : OPTIONAL, POINTER :: fixd_list
523 : TYPE(g3x3_constraint_type), DIMENSION(:), &
524 : OPTIONAL, POINTER :: g3x3_list
525 : TYPE(g4x6_constraint_type), DIMENSION(:), &
526 : OPTIONAL, POINTER :: g4x6_list
527 : TYPE(vsite_constraint_type), DIMENSION(:), &
528 : OPTIONAL, POINTER :: vsite_list
529 : TYPE(torsion_type), DIMENSION(:), OPTIONAL, &
530 : POINTER :: torsion_list
531 : TYPE(shell_type), DIMENSION(:), OPTIONAL, POINTER :: shell_list
532 : CHARACTER(LEN=default_string_length), &
533 : INTENT(OUT), OPTIONAL :: name
534 : REAL(KIND=dp), OPTIONAL :: mass, charge
535 : INTEGER, INTENT(OUT), OPTIONAL :: kind_number, natom, nbend, nbond, nub, &
536 : nimpr, nopbend, nconstraint, &
537 : nconstraint_fixd, nfixd
538 : TYPE(colvar_counters), INTENT(out), OPTIONAL :: ncolv
539 : INTEGER, INTENT(OUT), OPTIONAL :: ng3x3, ng4x6, nvsite, nfixd_restraint, ng3x3_restraint, &
540 : ng4x6_restraint, nvsite_restraint, nrestraints, nmolecule, nsgf, nshell, ntorsion
541 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: molecule_list
542 : INTEGER, INTENT(OUT), OPTIONAL :: nelectron, nelectron_alpha, &
543 : nelectron_beta
544 : TYPE(bond_kind_type), DIMENSION(:), OPTIONAL, &
545 : POINTER :: bond_kind_set
546 : TYPE(bend_kind_type), DIMENSION(:), OPTIONAL, &
547 : POINTER :: bend_kind_set
548 : TYPE(ub_kind_type), DIMENSION(:), OPTIONAL, &
549 : POINTER :: ub_kind_set
550 : TYPE(impr_kind_type), DIMENSION(:), OPTIONAL, &
551 : POINTER :: impr_kind_set
552 : TYPE(opbend_kind_type), DIMENSION(:), OPTIONAL, &
553 : POINTER :: opbend_kind_set
554 : TYPE(torsion_kind_type), DIMENSION(:), OPTIONAL, &
555 : POINTER :: torsion_kind_set
556 : LOGICAL, INTENT(OUT), OPTIONAL :: molname_generated
557 :
558 : INTEGER :: i
559 :
560 16468556 : IF (PRESENT(atom_list)) atom_list => molecule_kind%atom_list
561 16468556 : IF (PRESENT(bend_list)) bend_list => molecule_kind%bend_list
562 16468556 : IF (PRESENT(bond_list)) bond_list => molecule_kind%bond_list
563 16468556 : IF (PRESENT(impr_list)) impr_list => molecule_kind%impr_list
564 16468556 : IF (PRESENT(opbend_list)) opbend_list => molecule_kind%opbend_list
565 16468556 : IF (PRESENT(ub_list)) ub_list => molecule_kind%ub_list
566 16468556 : IF (PRESENT(bond_kind_set)) bond_kind_set => molecule_kind%bond_kind_set
567 16468556 : IF (PRESENT(bend_kind_set)) bend_kind_set => molecule_kind%bend_kind_set
568 16468556 : IF (PRESENT(ub_kind_set)) ub_kind_set => molecule_kind%ub_kind_set
569 16468556 : IF (PRESENT(impr_kind_set)) impr_kind_set => molecule_kind%impr_kind_set
570 16468556 : IF (PRESENT(opbend_kind_set)) opbend_kind_set => molecule_kind%opbend_kind_set
571 16468556 : IF (PRESENT(torsion_kind_set)) torsion_kind_set => molecule_kind%torsion_kind_set
572 16468556 : IF (PRESENT(colv_list)) colv_list => molecule_kind%colv_list
573 16468556 : IF (PRESENT(g3x3_list)) g3x3_list => molecule_kind%g3x3_list
574 16468556 : IF (PRESENT(g4x6_list)) g4x6_list => molecule_kind%g4x6_list
575 16468556 : IF (PRESENT(vsite_list)) vsite_list => molecule_kind%vsite_list
576 16468556 : IF (PRESENT(fixd_list)) fixd_list => molecule_kind%fixd_list
577 16468556 : IF (PRESENT(torsion_list)) torsion_list => molecule_kind%torsion_list
578 16468556 : IF (PRESENT(shell_list)) shell_list => molecule_kind%shell_list
579 16468556 : IF (PRESENT(name)) name = molecule_kind%name
580 16468556 : IF (PRESENT(molname_generated)) molname_generated = molecule_kind%molname_generated
581 16468556 : IF (PRESENT(mass)) mass = molecule_kind%mass
582 16468556 : IF (PRESENT(charge)) charge = molecule_kind%charge
583 16468556 : IF (PRESENT(kind_number)) kind_number = molecule_kind%kind_number
584 16468556 : IF (PRESENT(natom)) natom = molecule_kind%natom
585 16468556 : IF (PRESENT(nbend)) nbend = molecule_kind%nbend
586 16468556 : IF (PRESENT(nbond)) nbond = molecule_kind%nbond
587 16468556 : IF (PRESENT(nub)) nub = molecule_kind%nub
588 16468556 : IF (PRESENT(nimpr)) nimpr = molecule_kind%nimpr
589 16468556 : IF (PRESENT(nopbend)) nopbend = molecule_kind%nopbend
590 16468556 : IF (PRESENT(nconstraint)) nconstraint = (molecule_kind%ncolv%ntot - molecule_kind%ncolv%nrestraint) + &
591 : 3*(molecule_kind%ng3x3 - molecule_kind%ng3x3_restraint) + &
592 : 6*(molecule_kind%ng4x6 - molecule_kind%ng4x6_restraint) + &
593 3180952 : 3*(molecule_kind%nvsite - molecule_kind%nvsite_restraint)
594 16468556 : IF (PRESENT(ncolv)) ncolv = molecule_kind%ncolv
595 16468556 : IF (PRESENT(ng3x3)) ng3x3 = molecule_kind%ng3x3
596 16468556 : IF (PRESENT(ng4x6)) ng4x6 = molecule_kind%ng4x6
597 16468556 : IF (PRESENT(nvsite)) nvsite = molecule_kind%nvsite
598 : ! Number of atoms that have one or more components fixed
599 16468556 : IF (PRESENT(nfixd)) nfixd = molecule_kind%nfixd
600 : ! Number of degrees of freedom fixed
601 16468556 : IF (PRESENT(nconstraint_fixd)) THEN
602 279724 : nconstraint_fixd = 0
603 279724 : IF (molecule_kind%nfixd /= 0) THEN
604 171910 : DO i = 1, SIZE(molecule_kind%fixd_list)
605 170016 : IF (molecule_kind%fixd_list(i)%restraint%active) CYCLE
606 1894 : SELECT CASE (molecule_kind%fixd_list(i)%itype)
607 : CASE (use_perd_x, use_perd_y, use_perd_z)
608 62976 : nconstraint_fixd = nconstraint_fixd + 1
609 : CASE (use_perd_xy, use_perd_xz, use_perd_yz)
610 20992 : nconstraint_fixd = nconstraint_fixd + 2
611 : CASE (use_perd_xyz)
612 169588 : nconstraint_fixd = nconstraint_fixd + 3
613 : END SELECT
614 : END DO
615 : END IF
616 : END IF
617 16468556 : IF (PRESENT(ng3x3_restraint)) ng3x3_restraint = molecule_kind%ng3x3_restraint
618 16468556 : IF (PRESENT(ng4x6_restraint)) ng4x6_restraint = molecule_kind%ng4x6_restraint
619 16468556 : IF (PRESENT(nvsite_restraint)) nvsite_restraint = molecule_kind%nvsite_restraint
620 16468556 : IF (PRESENT(nfixd_restraint)) nfixd_restraint = molecule_kind%nfixd_restraint
621 16468556 : IF (PRESENT(nrestraints)) nrestraints = molecule_kind%ncolv%nrestraint + &
622 : molecule_kind%ng3x3_restraint + &
623 : molecule_kind%ng4x6_restraint + &
624 264756 : molecule_kind%nvsite_restraint
625 16468556 : IF (PRESENT(nmolecule)) nmolecule = molecule_kind%nmolecule
626 16468556 : IF (PRESENT(nshell)) nshell = molecule_kind%nshell
627 16468556 : IF (PRESENT(ntorsion)) ntorsion = molecule_kind%ntorsion
628 16468556 : IF (PRESENT(nsgf)) nsgf = molecule_kind%nsgf
629 16468556 : IF (PRESENT(nelectron)) nelectron = molecule_kind%nelectron
630 16468556 : IF (PRESENT(nelectron_alpha)) nelectron_alpha = molecule_kind%nelectron_beta
631 16468556 : IF (PRESENT(nelectron_beta)) nelectron_beta = molecule_kind%nelectron_alpha
632 16468556 : IF (PRESENT(molecule_list)) molecule_list => molecule_kind%molecule_list
633 :
634 16468556 : END SUBROUTINE get_molecule_kind
635 :
636 : ! **************************************************************************************************
637 : !> \brief Get informations about a molecule kind set.
638 : !> \param molecule_kind_set ...
639 : !> \param maxatom ...
640 : !> \param natom ...
641 : !> \param nbond ...
642 : !> \param nbend ...
643 : !> \param nub ...
644 : !> \param ntorsion ...
645 : !> \param nimpr ...
646 : !> \param nopbend ...
647 : !> \param nconstraint ...
648 : !> \param nconstraint_fixd ...
649 : !> \param nmolecule ...
650 : !> \param nrestraints ...
651 : !> \date 27.08.2003
652 : !> \author Matthias Krack
653 : !> \version 1.0
654 : ! **************************************************************************************************
655 49032 : SUBROUTINE get_molecule_kind_set(molecule_kind_set, maxatom, natom, &
656 : nbond, nbend, nub, ntorsion, nimpr, nopbend, &
657 : nconstraint, nconstraint_fixd, nmolecule, &
658 : nrestraints)
659 :
660 : TYPE(molecule_kind_type), DIMENSION(:), INTENT(IN) :: molecule_kind_set
661 : INTEGER, INTENT(OUT), OPTIONAL :: maxatom, natom, nbond, nbend, nub, &
662 : ntorsion, nimpr, nopbend, nconstraint, &
663 : nconstraint_fixd, nmolecule, &
664 : nrestraints
665 :
666 : INTEGER :: ibend, ibond, iimpr, imolecule_kind, iopbend, itorsion, iub, na, nc, nc_fixd, &
667 : nfixd_restraint, nm, nmolecule_kind, nrestraints_tot
668 :
669 49032 : IF (PRESENT(maxatom)) maxatom = 0
670 49032 : IF (PRESENT(natom)) natom = 0
671 49032 : IF (PRESENT(nbond)) nbond = 0
672 49032 : IF (PRESENT(nbend)) nbend = 0
673 49032 : IF (PRESENT(nub)) nub = 0
674 49032 : IF (PRESENT(ntorsion)) ntorsion = 0
675 49032 : IF (PRESENT(nimpr)) nimpr = 0
676 49032 : IF (PRESENT(nopbend)) nopbend = 0
677 49032 : IF (PRESENT(nconstraint)) nconstraint = 0
678 49032 : IF (PRESENT(nconstraint_fixd)) nconstraint_fixd = 0
679 49032 : IF (PRESENT(nrestraints)) nrestraints = 0
680 49032 : IF (PRESENT(nmolecule)) nmolecule = 0
681 :
682 49032 : nmolecule_kind = SIZE(molecule_kind_set)
683 :
684 313788 : DO imolecule_kind = 1, nmolecule_kind
685 49032 : ASSOCIATE (molecule_kind => molecule_kind_set(imolecule_kind))
686 :
687 : CALL get_molecule_kind(molecule_kind=molecule_kind, &
688 : natom=na, &
689 : nbond=ibond, &
690 : nbend=ibend, &
691 : nub=iub, &
692 : ntorsion=itorsion, &
693 : nimpr=iimpr, &
694 : nopbend=iopbend, &
695 : nconstraint=nc, &
696 : nconstraint_fixd=nc_fixd, &
697 : nfixd_restraint=nfixd_restraint, &
698 : nrestraints=nrestraints_tot, &
699 264756 : nmolecule=nm)
700 264756 : IF (PRESENT(maxatom)) maxatom = MAX(maxatom, na)
701 264756 : IF (PRESENT(natom)) natom = natom + na*nm
702 264756 : IF (PRESENT(nbond)) nbond = nbond + ibond*nm
703 264756 : IF (PRESENT(nbend)) nbend = nbend + ibend*nm
704 264756 : IF (PRESENT(nub)) nub = nub + iub*nm
705 264756 : IF (PRESENT(ntorsion)) ntorsion = ntorsion + itorsion*nm
706 264756 : IF (PRESENT(nimpr)) nimpr = nimpr + iimpr*nm
707 264756 : IF (PRESENT(nopbend)) nopbend = nopbend + iopbend*nm
708 264756 : IF (PRESENT(nconstraint)) nconstraint = nconstraint + nc*nm + nc_fixd
709 264756 : IF (PRESENT(nconstraint_fixd)) nconstraint_fixd = nconstraint_fixd + nc_fixd
710 264756 : IF (PRESENT(nmolecule)) nmolecule = nmolecule + nm
711 529512 : IF (PRESENT(nrestraints)) nrestraints = nrestraints + nm*nrestraints_tot + nfixd_restraint
712 :
713 : END ASSOCIATE
714 : END DO
715 :
716 49032 : END SUBROUTINE get_molecule_kind_set
717 :
718 : ! **************************************************************************************************
719 : !> \brief Set the components of a molecule kind.
720 : !> \param molecule_kind ...
721 : !> \param name ...
722 : !> \param mass ...
723 : !> \param charge ...
724 : !> \param kind_number ...
725 : !> \param molecule_list ...
726 : !> \param atom_list ...
727 : !> \param nbond ...
728 : !> \param bond_list ...
729 : !> \param nbend ...
730 : !> \param bend_list ...
731 : !> \param nub ...
732 : !> \param ub_list ...
733 : !> \param nimpr ...
734 : !> \param impr_list ...
735 : !> \param nopbend ...
736 : !> \param opbend_list ...
737 : !> \param ntorsion ...
738 : !> \param torsion_list ...
739 : !> \param fixd_list ...
740 : !> \param ncolv ...
741 : !> \param colv_list ...
742 : !> \param ng3x3 ...
743 : !> \param g3x3_list ...
744 : !> \param ng4x6 ...
745 : !> \param nfixd ...
746 : !> \param g4x6_list ...
747 : !> \param nvsite ...
748 : !> \param vsite_list ...
749 : !> \param ng3x3_restraint ...
750 : !> \param ng4x6_restraint ...
751 : !> \param nfixd_restraint ...
752 : !> \param nshell ...
753 : !> \param shell_list ...
754 : !> \param nvsite_restraint ...
755 : !> \param bond_kind_set ...
756 : !> \param bend_kind_set ...
757 : !> \param ub_kind_set ...
758 : !> \param torsion_kind_set ...
759 : !> \param impr_kind_set ...
760 : !> \param opbend_kind_set ...
761 : !> \param nelectron ...
762 : !> \param nsgf ...
763 : !> \param molname_generated ...
764 : !> \date 27.08.2003
765 : !> \author Matthias Krack
766 : !> \version 1.0
767 : ! **************************************************************************************************
768 2055743 : SUBROUTINE set_molecule_kind(molecule_kind, name, mass, charge, kind_number, &
769 : molecule_list, atom_list, nbond, bond_list, &
770 : nbend, bend_list, nub, ub_list, nimpr, impr_list, &
771 : nopbend, opbend_list, ntorsion, &
772 : torsion_list, fixd_list, ncolv, colv_list, ng3x3, &
773 : g3x3_list, ng4x6, nfixd, g4x6_list, nvsite, &
774 : vsite_list, ng3x3_restraint, ng4x6_restraint, &
775 : nfixd_restraint, nshell, shell_list, &
776 : nvsite_restraint, bond_kind_set, bend_kind_set, &
777 : ub_kind_set, torsion_kind_set, impr_kind_set, &
778 : opbend_kind_set, nelectron, nsgf, &
779 : molname_generated)
780 :
781 : TYPE(molecule_kind_type), INTENT(INOUT) :: molecule_kind
782 : CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: name
783 : REAL(KIND=dp), OPTIONAL :: mass, charge
784 : INTEGER, INTENT(IN), OPTIONAL :: kind_number
785 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: molecule_list
786 : TYPE(atom_type), DIMENSION(:), OPTIONAL, POINTER :: atom_list
787 : INTEGER, INTENT(IN), OPTIONAL :: nbond
788 : TYPE(bond_type), DIMENSION(:), OPTIONAL, POINTER :: bond_list
789 : INTEGER, INTENT(IN), OPTIONAL :: nbend
790 : TYPE(bend_type), DIMENSION(:), OPTIONAL, POINTER :: bend_list
791 : INTEGER, INTENT(IN), OPTIONAL :: nub
792 : TYPE(ub_type), DIMENSION(:), OPTIONAL, POINTER :: ub_list
793 : INTEGER, INTENT(IN), OPTIONAL :: nimpr
794 : TYPE(impr_type), DIMENSION(:), OPTIONAL, POINTER :: impr_list
795 : INTEGER, INTENT(IN), OPTIONAL :: nopbend
796 : TYPE(opbend_type), DIMENSION(:), OPTIONAL, POINTER :: opbend_list
797 : INTEGER, INTENT(IN), OPTIONAL :: ntorsion
798 : TYPE(torsion_type), DIMENSION(:), OPTIONAL, &
799 : POINTER :: torsion_list
800 : TYPE(fixd_constraint_type), DIMENSION(:), &
801 : OPTIONAL, POINTER :: fixd_list
802 : TYPE(colvar_counters), INTENT(IN), OPTIONAL :: ncolv
803 : TYPE(colvar_constraint_type), DIMENSION(:), &
804 : OPTIONAL, POINTER :: colv_list
805 : INTEGER, INTENT(IN), OPTIONAL :: ng3x3
806 : TYPE(g3x3_constraint_type), DIMENSION(:), &
807 : OPTIONAL, POINTER :: g3x3_list
808 : INTEGER, INTENT(IN), OPTIONAL :: ng4x6, nfixd
809 : TYPE(g4x6_constraint_type), DIMENSION(:), &
810 : OPTIONAL, POINTER :: g4x6_list
811 : INTEGER, INTENT(IN), OPTIONAL :: nvsite
812 : TYPE(vsite_constraint_type), DIMENSION(:), &
813 : OPTIONAL, POINTER :: vsite_list
814 : INTEGER, INTENT(IN), OPTIONAL :: ng3x3_restraint, ng4x6_restraint, &
815 : nfixd_restraint, nshell
816 : TYPE(shell_type), DIMENSION(:), OPTIONAL, POINTER :: shell_list
817 : INTEGER, INTENT(IN), OPTIONAL :: nvsite_restraint
818 : TYPE(bond_kind_type), DIMENSION(:), OPTIONAL, &
819 : POINTER :: bond_kind_set
820 : TYPE(bend_kind_type), DIMENSION(:), OPTIONAL, &
821 : POINTER :: bend_kind_set
822 : TYPE(ub_kind_type), DIMENSION(:), OPTIONAL, &
823 : POINTER :: ub_kind_set
824 : TYPE(torsion_kind_type), DIMENSION(:), OPTIONAL, &
825 : POINTER :: torsion_kind_set
826 : TYPE(impr_kind_type), DIMENSION(:), OPTIONAL, &
827 : POINTER :: impr_kind_set
828 : TYPE(opbend_kind_type), DIMENSION(:), OPTIONAL, &
829 : POINTER :: opbend_kind_set
830 : INTEGER, INTENT(IN), OPTIONAL :: nelectron, nsgf
831 : LOGICAL, INTENT(IN), OPTIONAL :: molname_generated
832 :
833 : INTEGER :: n
834 :
835 2055743 : IF (PRESENT(atom_list)) THEN
836 272858 : n = SIZE(atom_list)
837 272858 : molecule_kind%natom = n
838 272858 : molecule_kind%atom_list => atom_list
839 : END IF
840 2055743 : IF (PRESENT(molname_generated)) molecule_kind%molname_generated = molname_generated
841 2055743 : IF (PRESENT(name)) molecule_kind%name = name
842 2055743 : IF (PRESENT(mass)) molecule_kind%mass = mass
843 2055743 : IF (PRESENT(charge)) molecule_kind%charge = charge
844 2055743 : IF (PRESENT(kind_number)) molecule_kind%kind_number = kind_number
845 2055743 : IF (PRESENT(nbond)) molecule_kind%nbond = nbond
846 2055743 : IF (PRESENT(bond_list)) molecule_kind%bond_list => bond_list
847 2055743 : IF (PRESENT(nbend)) molecule_kind%nbend = nbend
848 2055743 : IF (PRESENT(nelectron)) molecule_kind%nelectron = nelectron
849 2055743 : IF (PRESENT(nsgf)) molecule_kind%nsgf = nsgf
850 2055743 : IF (PRESENT(bend_list)) molecule_kind%bend_list => bend_list
851 2055743 : IF (PRESENT(nub)) molecule_kind%nub = nub
852 2055743 : IF (PRESENT(ub_list)) molecule_kind%ub_list => ub_list
853 2055743 : IF (PRESENT(ntorsion)) molecule_kind%ntorsion = ntorsion
854 2055743 : IF (PRESENT(torsion_list)) molecule_kind%torsion_list => torsion_list
855 2055743 : IF (PRESENT(nimpr)) molecule_kind%nimpr = nimpr
856 2055743 : IF (PRESENT(impr_list)) molecule_kind%impr_list => impr_list
857 2055743 : IF (PRESENT(nopbend)) molecule_kind%nopbend = nopbend
858 2055743 : IF (PRESENT(opbend_list)) molecule_kind%opbend_list => opbend_list
859 2055743 : IF (PRESENT(ncolv)) molecule_kind%ncolv = ncolv
860 2055743 : IF (PRESENT(colv_list)) molecule_kind%colv_list => colv_list
861 2055743 : IF (PRESENT(ng3x3)) molecule_kind%ng3x3 = ng3x3
862 2055743 : IF (PRESENT(g3x3_list)) molecule_kind%g3x3_list => g3x3_list
863 2055743 : IF (PRESENT(ng4x6)) molecule_kind%ng4x6 = ng4x6
864 2055743 : IF (PRESENT(nvsite)) molecule_kind%nvsite = nvsite
865 2055743 : IF (PRESENT(nfixd)) molecule_kind%nfixd = nfixd
866 2055743 : IF (PRESENT(nfixd_restraint)) molecule_kind%nfixd_restraint = nfixd_restraint
867 2055743 : IF (PRESENT(ng3x3_restraint)) molecule_kind%ng3x3_restraint = ng3x3_restraint
868 2055743 : IF (PRESENT(ng4x6_restraint)) molecule_kind%ng4x6_restraint = ng4x6_restraint
869 2055743 : IF (PRESENT(nvsite_restraint)) molecule_kind%nvsite_restraint = nvsite_restraint
870 2055743 : IF (PRESENT(g4x6_list)) molecule_kind%g4x6_list => g4x6_list
871 2055743 : IF (PRESENT(vsite_list)) molecule_kind%vsite_list => vsite_list
872 2055743 : IF (PRESENT(fixd_list)) molecule_kind%fixd_list => fixd_list
873 2055743 : IF (PRESENT(bond_kind_set)) molecule_kind%bond_kind_set => bond_kind_set
874 2055743 : IF (PRESENT(bend_kind_set)) molecule_kind%bend_kind_set => bend_kind_set
875 2055743 : IF (PRESENT(ub_kind_set)) molecule_kind%ub_kind_set => ub_kind_set
876 2055743 : IF (PRESENT(torsion_kind_set)) molecule_kind%torsion_kind_set => torsion_kind_set
877 2055743 : IF (PRESENT(impr_kind_set)) molecule_kind%impr_kind_set => impr_kind_set
878 2055743 : IF (PRESENT(opbend_kind_set)) molecule_kind%opbend_kind_set => opbend_kind_set
879 2055743 : IF (PRESENT(nshell)) molecule_kind%nshell = nshell
880 2055743 : IF (PRESENT(shell_list)) molecule_kind%shell_list => shell_list
881 2055743 : IF (PRESENT(molecule_list)) THEN
882 136429 : n = SIZE(molecule_list)
883 136429 : molecule_kind%nmolecule = n
884 136429 : molecule_kind%molecule_list => molecule_list
885 : END IF
886 2055743 : END SUBROUTINE set_molecule_kind
887 :
888 : ! **************************************************************************************************
889 : !> \brief Write a molecule kind data set to the output unit.
890 : !> \param molecule_kind ...
891 : !> \param output_unit ...
892 : !> \date 24.09.2003
893 : !> \author Matthias Krack
894 : !> \version 1.0
895 : ! **************************************************************************************************
896 2231 : SUBROUTINE write_molecule_kind(molecule_kind, output_unit)
897 : TYPE(molecule_kind_type), INTENT(IN) :: molecule_kind
898 : INTEGER, INTENT(in) :: output_unit
899 :
900 : CHARACTER(LEN=default_string_length) :: name
901 : INTEGER :: iatom, imolecule, natom, nmolecule
902 : TYPE(atomic_kind_type), POINTER :: atomic_kind
903 :
904 2231 : IF (output_unit > 0) THEN
905 2231 : natom = SIZE(molecule_kind%atom_list)
906 2231 : nmolecule = SIZE(molecule_kind%molecule_list)
907 :
908 2231 : IF (natom == 1) THEN
909 211 : atomic_kind => molecule_kind%atom_list(1)%atomic_kind
910 211 : CALL get_atomic_kind(atomic_kind=atomic_kind, name=name)
911 : WRITE (UNIT=output_unit, FMT="(/,T2,I5,A,T36,A,A,T64,A)") &
912 211 : molecule_kind%kind_number, &
913 211 : ". Molecule kind: "//TRIM(molecule_kind%name), &
914 422 : "Atomic kind name: ", TRIM(name)
915 : WRITE (UNIT=output_unit, FMT="(T9,A,L1,T55,A,T75,I6)") &
916 211 : "Automatic name: ", molecule_kind%molname_generated, &
917 422 : "Number of molecules:", nmolecule
918 : ELSE
919 : WRITE (UNIT=output_unit, FMT="(/,T2,I5,A,T50,A,T75,I6,/,T22,A)") &
920 2020 : molecule_kind%kind_number, &
921 2020 : ". Molecule kind: "//TRIM(molecule_kind%name), &
922 2020 : "Number of atoms: ", natom, &
923 4040 : "Atom Atomic kind name"
924 16725 : DO iatom = 1, natom
925 14705 : atomic_kind => molecule_kind%atom_list(iatom)%atomic_kind
926 14705 : CALL get_atomic_kind(atomic_kind=atomic_kind, name=name)
927 : WRITE (UNIT=output_unit, FMT="(T20,I6,(7X,A18))") &
928 16725 : iatom, TRIM(name)
929 : END DO
930 : WRITE (UNIT=output_unit, FMT="(/,T9,A,L1)") &
931 2020 : "The name was automatically generated: ", &
932 4040 : molecule_kind%molname_generated
933 : WRITE (UNIT=output_unit, FMT="(T9,A,I6,/,T9,A,(T30,5I10))") &
934 2020 : "Number of molecules: ", nmolecule, "Molecule list:", &
935 33828 : (molecule_kind%molecule_list(imolecule), imolecule=1, nmolecule)
936 2020 : IF (molecule_kind%nbond > 0) &
937 : WRITE (UNIT=output_unit, FMT="(1X,A30,I6)") &
938 1744 : "Number of bonds: ", molecule_kind%nbond
939 2020 : IF (molecule_kind%nbend > 0) &
940 : WRITE (UNIT=output_unit, FMT="(1X,A30,I6)") &
941 1618 : "Number of bends: ", molecule_kind%nbend
942 2020 : IF (molecule_kind%nub > 0) &
943 : WRITE (UNIT=output_unit, FMT="(1X,A30,I6)") &
944 266 : "Number of Urey-Bradley:", molecule_kind%nub
945 2020 : IF (molecule_kind%ntorsion > 0) &
946 : WRITE (UNIT=output_unit, FMT="(1X,A30,I6)") &
947 1122 : "Number of torsions: ", molecule_kind%ntorsion
948 2020 : IF (molecule_kind%nimpr > 0) &
949 : WRITE (UNIT=output_unit, FMT="(1X,A30,I6)") &
950 179 : "Number of improper: ", molecule_kind%nimpr
951 2020 : IF (molecule_kind%nopbend > 0) &
952 : WRITE (UNIT=output_unit, FMT="(1X,A30,I6)") &
953 4 : "Number of out opbends: ", molecule_kind%nopbend
954 : END IF
955 : END IF
956 2231 : END SUBROUTINE write_molecule_kind
957 :
958 : ! **************************************************************************************************
959 : !> \brief Write a moleculeatomic kind set data set to the output unit.
960 : !> \param molecule_kind_set ...
961 : !> \param subsys_section ...
962 : !> \date 24.09.2003
963 : !> \author Matthias Krack
964 : !> \version 1.0
965 : ! **************************************************************************************************
966 10251 : SUBROUTINE write_molecule_kind_set(molecule_kind_set, subsys_section)
967 : TYPE(molecule_kind_type), DIMENSION(:), INTENT(IN) :: molecule_kind_set
968 : TYPE(section_vals_type), INTENT(IN) :: subsys_section
969 :
970 : CHARACTER(len=*), PARAMETER :: routineN = 'write_molecule_kind_set'
971 :
972 : INTEGER :: handle, imolecule_kind, natom, nbend, &
973 : nbond, nimpr, nmolecule, &
974 : nmolecule_kind, nopbend, ntors, &
975 : ntotal, nub, output_unit
976 : LOGICAL :: all_single_atoms
977 : TYPE(cp_logger_type), POINTER :: logger
978 :
979 10251 : CALL timeset(routineN, handle)
980 :
981 10251 : NULLIFY (logger)
982 10251 : logger => cp_get_default_logger()
983 : output_unit = cp_print_key_unit_nr(logger, subsys_section, &
984 10251 : "PRINT%MOLECULES", extension=".Log")
985 10251 : IF (output_unit > 0) THEN
986 2589 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") "MOLECULE KIND INFORMATION"
987 :
988 2589 : nmolecule_kind = SIZE(molecule_kind_set)
989 :
990 2589 : all_single_atoms = .TRUE.
991 31914 : DO imolecule_kind = 1, nmolecule_kind
992 29325 : natom = SIZE(molecule_kind_set(imolecule_kind)%atom_list)
993 29325 : nmolecule = SIZE(molecule_kind_set(imolecule_kind)%molecule_list)
994 31914 : IF (natom*nmolecule > 1) all_single_atoms = .FALSE.
995 : END DO
996 :
997 2589 : IF (all_single_atoms) THEN
998 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
999 1900 : "All atoms are their own molecule, skipping detailed information"
1000 : ELSE
1001 2920 : DO imolecule_kind = 1, nmolecule_kind
1002 2920 : CALL write_molecule_kind(molecule_kind_set(imolecule_kind), output_unit)
1003 : END DO
1004 : END IF
1005 :
1006 : CALL get_molecule_kind_set(molecule_kind_set=molecule_kind_set, &
1007 : nbond=nbond, &
1008 : nbend=nbend, &
1009 : nub=nub, &
1010 : ntorsion=ntors, &
1011 : nimpr=nimpr, &
1012 2589 : nopbend=nopbend)
1013 2589 : ntotal = nbond + nbend + nub + ntors + nimpr + nopbend
1014 2589 : IF (ntotal > 0) THEN
1015 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A,T45,A30,I6)") &
1016 587 : "MOLECULE KIND SET INFORMATION", &
1017 1174 : "Total Number of bonds: ", nbond
1018 : WRITE (UNIT=output_unit, FMT="(T45,A30,I6)") &
1019 587 : "Total Number of bends: ", nbend
1020 : WRITE (UNIT=output_unit, FMT="(T45,A30,I6)") &
1021 587 : "Total Number of Urey-Bradley:", nub
1022 : WRITE (UNIT=output_unit, FMT="(T45,A30,I6)") &
1023 587 : "Total Number of torsions: ", ntors
1024 : WRITE (UNIT=output_unit, FMT="(T45,A30,I6)") &
1025 587 : "Total Number of improper: ", nimpr
1026 : WRITE (UNIT=output_unit, FMT="(T45,A30,I6)") &
1027 587 : "Total Number of opbends: ", nopbend
1028 : END IF
1029 : END IF
1030 : CALL cp_print_key_finished_output(output_unit, logger, subsys_section, &
1031 10251 : "PRINT%MOLECULES")
1032 :
1033 10251 : CALL timestop(handle)
1034 :
1035 10251 : END SUBROUTINE write_molecule_kind_set
1036 :
1037 : ! **************************************************************************************************
1038 : !> \brief Write collective variable constraint information to output unit
1039 : !> \param colvar_constraint Data set of the collective variable constraint
1040 : !> \param icolv Collective variable number (index)
1041 : !> \param iw Logical unit number of the output unit
1042 : !> \author Matthias Krack (25.11.2025)
1043 : ! **************************************************************************************************
1044 26 : SUBROUTINE write_colvar_constraint(colvar_constraint, icolv, iw)
1045 :
1046 : TYPE(colvar_constraint_type), INTENT(IN), POINTER :: colvar_constraint
1047 : INTEGER, INTENT(IN) :: icolv, iw
1048 :
1049 : CHARACTER(LEN=30) :: type_string
1050 :
1051 26 : IF (iw > 0) THEN
1052 26 : CPASSERT(ASSOCIATED(colvar_constraint))
1053 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1054 26 : "COLVAR| Number", icolv
1055 26 : SELECT CASE (colvar_constraint%type_id)
1056 : CASE (no_colvar_id)
1057 0 : type_string = "Undefined"
1058 : CASE (dist_colvar_id)
1059 19 : type_string = "Distance"
1060 : CASE (coord_colvar_id)
1061 1 : type_string = "Coordination number"
1062 : CASE (torsion_colvar_id)
1063 0 : type_string = "Torsion"
1064 : CASE (angle_colvar_id)
1065 2 : type_string = "Angle"
1066 : CASE (plane_distance_colvar_id)
1067 0 : type_string = "Plane distance"
1068 : CASE (rotation_colvar_id)
1069 0 : type_string = "Rotation"
1070 : CASE (dfunct_colvar_id)
1071 2 : type_string = "Distance function"
1072 : CASE (qparm_colvar_id)
1073 0 : type_string = "Q parameter"
1074 : CASE (hydronium_shell_colvar_id)
1075 0 : type_string = "Hydronium shell"
1076 : CASE (reaction_path_colvar_id)
1077 0 : type_string = "Reaction path"
1078 : CASE (combine_colvar_id)
1079 0 : type_string = "Combine"
1080 : CASE (population_colvar_id)
1081 0 : type_string = "Population"
1082 : CASE (plane_plane_angle_colvar_id)
1083 2 : type_string = "Angle plane-plane"
1084 : CASE (gyration_colvar_id)
1085 0 : type_string = "Gyration radius"
1086 : CASE (rmsd_colvar_id)
1087 0 : type_string = "RMSD"
1088 : CASE (distance_from_path_colvar_id)
1089 0 : type_string = "Distance from path"
1090 : CASE (xyz_diag_colvar_id)
1091 0 : type_string = "XYZ diag"
1092 : CASE (xyz_outerdiag_colvar_id)
1093 0 : type_string = "XYZ outerdiag"
1094 : CASE (u_colvar_id)
1095 0 : type_string = "U"
1096 : CASE (Wc_colvar_id)
1097 0 : type_string = "WC"
1098 : CASE (HBP_colvar_id)
1099 0 : type_string = "HBP"
1100 : CASE (ring_puckering_colvar_id)
1101 0 : type_string = "Ring puckering"
1102 : CASE (mindist_colvar_id)
1103 0 : type_string = "Distance point-plane"
1104 : CASE (acid_hyd_dist_colvar_id)
1105 0 : type_string = "Acid hydronium distance"
1106 : CASE (acid_hyd_shell_colvar_id)
1107 0 : type_string = "Acid hydronium shell"
1108 : CASE (hydronium_dist_colvar_id)
1109 0 : type_string = "Hydronium distance"
1110 : CASE DEFAULT
1111 26 : CPABORT("Invalid collective variable ID specified. Check the code!")
1112 : END SELECT
1113 26 : IF (colvar_constraint%restraint%active) THEN
1114 : WRITE (UNIT=iw, FMT="(T2,A,T51,A30)") &
1115 7 : "COLVAR| Restraint type", ADJUSTR(TRIM(type_string))
1116 : WRITE (UNIT=iw, FMT="(T2,A,T66,ES15.6)") &
1117 7 : "COLVAR| Restraint constant k [a.u.]", colvar_constraint%restraint%k0
1118 : ELSE
1119 : WRITE (UNIT=iw, FMT="(T2,A,T51,A30)") &
1120 19 : "COLVAR| Constraint type", ADJUSTR(TRIM(type_string))
1121 : END IF
1122 : WRITE (UNIT=iw, FMT="(T2,A,T66,ES15.6)") &
1123 26 : "COLVAR| Target value", colvar_constraint%expected_value, &
1124 52 : "COLVAR| Target value growth speed", colvar_constraint%expected_value_growth_speed
1125 26 : IF (colvar_constraint%use_points) THEN
1126 4 : WRITE (UNIT=iw, FMT="(T2,A,T78,A3)") "COLVAR| Use points", "Yes"
1127 : ELSE
1128 22 : WRITE (UNIT=iw, FMT="(T2,A,T79,A2)") "COLVAR| Use points", "No"
1129 : END IF
1130 : END IF
1131 :
1132 26 : END SUBROUTINE write_colvar_constraint
1133 :
1134 : ! **************************************************************************************************
1135 : !> \brief Write fix atom constraint information to output unit
1136 : !> \param fixd_constraint Data set of the fix atom constraint
1137 : !> \param ifixd Fix atom constraint/restraint number (index)
1138 : !> \param iw Logical unit number of the output unit
1139 : !> \author Matthias Krack (26.11.2025)
1140 : ! **************************************************************************************************
1141 2 : SUBROUTINE write_fixd_constraint(fixd_constraint, ifixd, iw)
1142 :
1143 : TYPE(fixd_constraint_type), INTENT(IN), POINTER :: fixd_constraint
1144 : INTEGER, INTENT(IN) :: ifixd, iw
1145 :
1146 2 : IF (iw > 0) THEN
1147 2 : CPASSERT(ASSOCIATED(fixd_constraint))
1148 2 : IF (fixd_constraint%restraint%active) THEN
1149 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1150 2 : "FIX_ATOM| Number (restraint)", ifixd
1151 : WRITE (UNIT=iw, FMT="(T2,A,T66,ES15.6)") &
1152 2 : "FIX_ATOM| Restraint constant k [a.u.]", fixd_constraint%restraint%k0
1153 : ELSE
1154 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1155 0 : "FIX_ATOM| Number (constraint)", ifixd
1156 : END IF
1157 : WRITE (UNIT=iw, FMT="(T2,A,T71,I10)") &
1158 2 : "FIX_ATOM| Atom index", fixd_constraint%fixd
1159 : WRITE (UNIT=iw, FMT="(T2,A,T78,A3)") &
1160 2 : "FIX_ATOM| Fixed Cartesian components", periodicity_string(fixd_constraint%itype)
1161 2 : IF (INDEX(periodicity_string(fixd_constraint%itype), "X") > 0) THEN
1162 : WRITE (UNIT=iw, FMT="(T2,A,T66,F15.8)") &
1163 2 : "FIX_ATOM| X coordinate [Angstrom]", cp_unit_from_cp2k(fixd_constraint%coord(1), "Angstrom")
1164 : END IF
1165 2 : IF (INDEX(periodicity_string(fixd_constraint%itype), "Y") > 0) THEN
1166 : WRITE (UNIT=iw, FMT="(T2,A,T66,F15.8)") &
1167 2 : "FIX_ATOM| Y coordinate [Angstrom]", cp_unit_from_cp2k(fixd_constraint%coord(2), "Angstrom")
1168 : END IF
1169 2 : IF (INDEX(periodicity_string(fixd_constraint%itype), "Z") > 0) THEN
1170 : WRITE (UNIT=iw, FMT="(T2,A,T66,F15.8)") &
1171 2 : "FIX_ATOM| Z coordinate [Angstrom]", cp_unit_from_cp2k(fixd_constraint%coord(3), "Angstrom")
1172 : END IF
1173 : END IF
1174 :
1175 2 : END SUBROUTINE write_fixd_constraint
1176 :
1177 : ! **************************************************************************************************
1178 : !> \brief Write G3x3 constraint information to output unit
1179 : !> \param g3x3_constraint Data set of the g3x3 constraint
1180 : !> \param ig3x3 G3x3 constraint/restraint number (index)
1181 : !> \param iw Logical unit number of the output unit
1182 : !> \author Matthias Krack (26.11.2025)
1183 : ! **************************************************************************************************
1184 2 : SUBROUTINE write_g3x3_constraint(g3x3_constraint, ig3x3, iw)
1185 :
1186 : TYPE(g3x3_constraint_type), INTENT(IN), POINTER :: g3x3_constraint
1187 : INTEGER, INTENT(IN) :: ig3x3, iw
1188 :
1189 2 : IF (iw > 0) THEN
1190 2 : CPASSERT(ASSOCIATED(g3x3_constraint))
1191 2 : IF (g3x3_constraint%restraint%active) THEN
1192 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1193 1 : "G3X3| Number (restraint)", ig3x3
1194 : WRITE (UNIT=iw, FMT="(T2,A,T66,ES15.6)") &
1195 1 : "G3X3| Restraint constant k [a.u.]", g3x3_constraint%restraint%k0
1196 : ELSE
1197 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1198 1 : "G3X3| Number (constraint)", ig3x3
1199 : END IF
1200 : WRITE (UNIT=iw, FMT="(T2,A,T71,I10)") &
1201 2 : "G3X3| Atom index a", g3x3_constraint%a, &
1202 2 : "G3X3| Atom index b", g3x3_constraint%b, &
1203 4 : "G3X3| Atom index c", g3x3_constraint%c
1204 : WRITE (UNIT=iw, FMT="(T2,A,T66,F15.8)") &
1205 2 : "G3X3| Distance (a,b) [Angstrom]", cp_unit_from_cp2k(g3x3_constraint%dab, "Angstrom"), &
1206 2 : "G3X3| Distance (a,c) [Angstrom]", cp_unit_from_cp2k(g3x3_constraint%dac, "Angstrom"), &
1207 4 : "G3X3| Distance (b,c) [Angstrom]", cp_unit_from_cp2k(g3x3_constraint%dbc, "Angstrom")
1208 : END IF
1209 :
1210 2 : END SUBROUTINE write_g3x3_constraint
1211 :
1212 : ! **************************************************************************************************
1213 : !> \brief Write G4x6 constraint information to output unit
1214 : !> \param g4x6_constraint Data set of the g4x6 constraint
1215 : !> \param ig4x6 G4x6 constraint/restraint number (index)
1216 : !> \param iw Logical unit number of the output unit
1217 : !> \author Matthias Krack (26.11.2025)
1218 : ! **************************************************************************************************
1219 2 : SUBROUTINE write_g4x6_constraint(g4x6_constraint, ig4x6, iw)
1220 :
1221 : TYPE(g4x6_constraint_type), INTENT(IN), POINTER :: g4x6_constraint
1222 : INTEGER, INTENT(IN) :: ig4x6, iw
1223 :
1224 2 : IF (iw > 0) THEN
1225 2 : CPASSERT(ASSOCIATED(g4x6_constraint))
1226 2 : IF (g4x6_constraint%restraint%active) THEN
1227 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1228 1 : "G4X6| Number (restraint)", ig4x6
1229 : WRITE (UNIT=iw, FMT="(T2,A,T66,ES15.6)") &
1230 1 : "G4X6| Restraint constant k [a.u.]", g4x6_constraint%restraint%k0
1231 : ELSE
1232 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1233 1 : "G4X6| Number (constraint)", ig4x6
1234 : END IF
1235 : WRITE (UNIT=iw, FMT="(T2,A,T71,I10)") &
1236 2 : "G4X6| Atom index a", g4x6_constraint%a, &
1237 2 : "G4X6| Atom index b", g4x6_constraint%b, &
1238 2 : "G4X6| Atom index c", g4x6_constraint%c, &
1239 4 : "G4X6| Atom index c", g4x6_constraint%d
1240 : WRITE (UNIT=iw, FMT="(T2,A,T66,F15.8)") &
1241 2 : "G4X6| Distance (a,b) [Angstrom]", cp_unit_from_cp2k(g4x6_constraint%dab, "Angstrom"), &
1242 2 : "G4X6| Distance (a,c) [Angstrom]", cp_unit_from_cp2k(g4x6_constraint%dac, "Angstrom"), &
1243 2 : "G4X6| Distance (a,d) [Angstrom]", cp_unit_from_cp2k(g4x6_constraint%dad, "Angstrom"), &
1244 2 : "G4X6| Distance (b,c) [Angstrom]", cp_unit_from_cp2k(g4x6_constraint%dbc, "Angstrom"), &
1245 2 : "G4X6| Distance (b,d) [Angstrom]", cp_unit_from_cp2k(g4x6_constraint%dbd, "Angstrom"), &
1246 4 : "G4X6| Distance (c,d) [Angstrom]", cp_unit_from_cp2k(g4x6_constraint%dcd, "Angstrom")
1247 : END IF
1248 :
1249 2 : END SUBROUTINE write_g4x6_constraint
1250 :
1251 0 : END MODULE molecule_kind_types
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