Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 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, voronoiipz_colvar_id, xyz_diag_colvar_id, &
35 : xyz_outerdiag_colvar_id
36 : USE cp_log_handling, ONLY: cp_get_default_logger,&
37 : cp_logger_type
38 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
39 : cp_print_key_unit_nr
40 : USE cp_units, ONLY: cp_unit_from_cp2k
41 : USE force_field_kind_types, ONLY: &
42 : bend_kind_type, bond_kind_type, do_ff_undef, impr_kind_dealloc_ref, impr_kind_type, &
43 : opbend_kind_type, torsion_kind_dealloc_ref, torsion_kind_type, ub_kind_dealloc_ref, &
44 : ub_kind_type
45 : USE input_section_types, ONLY: section_vals_type
46 : USE kinds, ONLY: default_string_length,&
47 : dp
48 : USE shell_potential_types, ONLY: shell_kind_type
49 : #include "../base/base_uses.f90"
50 :
51 : IMPLICIT NONE
52 :
53 : PRIVATE
54 :
55 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'molecule_kind_types'
56 :
57 : ! Define the derived structure types
58 :
59 : TYPE atom_type
60 : TYPE(atomic_kind_type), POINTER :: atomic_kind => NULL()
61 : INTEGER :: id_name = 0
62 : END TYPE atom_type
63 :
64 : TYPE shell_type
65 : INTEGER :: a = 0
66 : CHARACTER(LEN=default_string_length) :: name = ""
67 : TYPE(shell_kind_type), POINTER :: shell_kind => NULL()
68 : END TYPE shell_type
69 :
70 : TYPE bond_type
71 : INTEGER :: a = 0, b = 0
72 : INTEGER :: id_type = do_ff_undef, itype = 0
73 : TYPE(bond_kind_type), POINTER :: bond_kind => NULL()
74 : END TYPE bond_type
75 :
76 : TYPE bend_type
77 : INTEGER :: a = 0, b = 0, c = 0
78 : INTEGER :: id_type = do_ff_undef, itype = 0
79 : TYPE(bend_kind_type), POINTER :: bend_kind => NULL()
80 : END TYPE bend_type
81 :
82 : TYPE ub_type
83 : INTEGER :: a = 0, b = 0, c = 0
84 : INTEGER :: id_type = do_ff_undef, itype = 0
85 : TYPE(ub_kind_type), POINTER :: ub_kind => NULL()
86 : END TYPE ub_type
87 :
88 : TYPE torsion_type
89 : INTEGER :: a = 0, b = 0, c = 0, d = 0
90 : INTEGER :: id_type = do_ff_undef, itype = 0
91 : TYPE(torsion_kind_type), POINTER :: torsion_kind => NULL()
92 : END TYPE torsion_type
93 :
94 : TYPE impr_type
95 : INTEGER :: a = 0, b = 0, c = 0, d = 0
96 : INTEGER :: id_type = do_ff_undef, itype = 0
97 : TYPE(impr_kind_type), POINTER :: impr_kind => NULL()
98 : END TYPE impr_type
99 :
100 : TYPE opbend_type
101 : INTEGER :: a = 0, b = 0, c = 0, d = 0
102 : INTEGER :: id_type = do_ff_undef, itype = 0
103 : TYPE(opbend_kind_type), POINTER :: opbend_kind => NULL()
104 : END TYPE opbend_type
105 :
106 : TYPE restraint_type
107 : LOGICAL :: active = .FALSE.
108 : REAL(KIND=dp) :: k0 = 0.0_dp
109 : END TYPE restraint_type
110 :
111 : ! Constraint types
112 : TYPE colvar_constraint_type
113 : INTEGER :: type_id = no_colvar_id
114 : INTEGER :: inp_seq_num = 0
115 : LOGICAL :: use_points = .FALSE.
116 : REAL(KIND=dp) :: expected_value = 0.0_dp
117 : REAL(KIND=dp) :: expected_value_growth_speed = 0.0_dp
118 : INTEGER, POINTER, DIMENSION(:) :: i_atoms => NULL()
119 : TYPE(restraint_type) :: restraint = restraint_type()
120 : END TYPE colvar_constraint_type
121 :
122 : TYPE g3x3_constraint_type
123 : INTEGER :: a = 0, b = 0, c = 0
124 : REAL(KIND=dp) :: dab = 0.0_dp, dac = 0.0_dp, dbc = 0.0_dp
125 : TYPE(restraint_type) :: restraint = restraint_type()
126 : END TYPE g3x3_constraint_type
127 :
128 : TYPE g4x6_constraint_type
129 : INTEGER :: a = 0, b = 0, c = 0, d = 0
130 : REAL(KIND=dp) :: dab = 0.0_dp, dac = 0.0_dp, dbc = 0.0_dp, &
131 : dad = 0.0_dp, dbd = 0.0_dp, dcd = 0.0_dp
132 : TYPE(restraint_type) :: restraint = restraint_type()
133 : END TYPE g4x6_constraint_type
134 :
135 : TYPE vsite_constraint_type
136 : INTEGER :: a = 0, b = 0, c = 0, d = 0
137 : REAL(KIND=dp) :: wbc = 0.0_dp, wdc = 0.0_dp
138 : TYPE(restraint_type) :: restraint = restraint_type()
139 : END TYPE vsite_constraint_type
140 :
141 : TYPE fixd_constraint_type
142 : TYPE(restraint_type) :: restraint = restraint_type()
143 : INTEGER :: fixd = 0, itype = 0
144 : REAL(KIND=dp), DIMENSION(3) :: coord = 0.0_dp
145 : END TYPE fixd_constraint_type
146 :
147 : TYPE local_fixd_constraint_type
148 : INTEGER :: ifixd_index = 0, ikind = 0
149 : END TYPE local_fixd_constraint_type
150 :
151 : ! Molecule kind type
152 : TYPE molecule_kind_type
153 : TYPE(atom_type), DIMENSION(:), POINTER :: atom_list => NULL()
154 : TYPE(bond_kind_type), DIMENSION(:), POINTER :: bond_kind_set => NULL()
155 : TYPE(bond_type), DIMENSION(:), POINTER :: bond_list => NULL()
156 : TYPE(bend_kind_type), DIMENSION(:), POINTER :: bend_kind_set => NULL()
157 : TYPE(bend_type), DIMENSION(:), POINTER :: bend_list => NULL()
158 : TYPE(ub_kind_type), DIMENSION(:), POINTER :: ub_kind_set => NULL()
159 : TYPE(ub_type), DIMENSION(:), POINTER :: ub_list => NULL()
160 : TYPE(torsion_kind_type), DIMENSION(:), POINTER :: torsion_kind_set => NULL()
161 : TYPE(torsion_type), DIMENSION(:), POINTER :: torsion_list => NULL()
162 : TYPE(impr_kind_type), DIMENSION(:), POINTER :: impr_kind_set => NULL()
163 : TYPE(impr_type), DIMENSION(:), POINTER :: impr_list => NULL()
164 : TYPE(opbend_kind_type), DIMENSION(:), POINTER :: opbend_kind_set => NULL()
165 : TYPE(opbend_type), DIMENSION(:), POINTER :: opbend_list => NULL()
166 : TYPE(colvar_constraint_type), DIMENSION(:), &
167 : POINTER :: colv_list => NULL()
168 : TYPE(g3x3_constraint_type), DIMENSION(:), POINTER :: g3x3_list => NULL()
169 : TYPE(g4x6_constraint_type), DIMENSION(:), POINTER :: g4x6_list => NULL()
170 : TYPE(vsite_constraint_type), DIMENSION(:), POINTER :: vsite_list => NULL()
171 : TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list => NULL()
172 : TYPE(shell_type), DIMENSION(:), POINTER :: shell_list => NULL()
173 : CHARACTER(LEN=default_string_length) :: name = ""
174 : REAL(KIND=dp) :: charge = 0.0_dp, &
175 : mass = 0.0_dp
176 : INTEGER :: kind_number = 0, &
177 : natom = 0, &
178 : nbond = 0, &
179 : nbend = 0, &
180 : nimpr = 0, &
181 : nopbend = 0, &
182 : ntorsion = 0, &
183 : nub = 0, &
184 : ng3x3 = 0, &
185 : ng3x3_restraint = 0, &
186 : ng4x6 = 0, &
187 : ng4x6_restraint = 0, &
188 : nvsite = 0, &
189 : nvsite_restraint = 0, &
190 : nfixd = 0, &
191 : nfixd_restraint = 0, &
192 : nmolecule = 0, &
193 : nshell = 0
194 : TYPE(colvar_counters) :: ncolv = colvar_counters()
195 : INTEGER :: nsgf = 0, &
196 : nelectron = 0, &
197 : nelectron_alpha = 0, &
198 : nelectron_beta = 0
199 : INTEGER, DIMENSION(:), POINTER :: molecule_list => NULL()
200 : LOGICAL :: molname_generated = .FALSE.
201 : END TYPE molecule_kind_type
202 :
203 : ! Public subroutines
204 : PUBLIC :: allocate_molecule_kind_set, &
205 : deallocate_molecule_kind_set, &
206 : get_molecule_kind, &
207 : get_molecule_kind_set, &
208 : set_molecule_kind, &
209 : write_molecule_kind_set, &
210 : setup_colvar_counters, &
211 : write_colvar_constraint, &
212 : write_fixd_constraint, &
213 : write_g3x3_constraint, &
214 : write_g4x6_constraint, &
215 : write_vsite_constraint
216 :
217 : ! Public data types
218 : PUBLIC :: atom_type, &
219 : bend_type, &
220 : bond_type, &
221 : ub_type, &
222 : torsion_type, &
223 : impr_type, &
224 : opbend_type, &
225 : colvar_constraint_type, &
226 : g3x3_constraint_type, &
227 : g4x6_constraint_type, &
228 : vsite_constraint_type, &
229 : fixd_constraint_type, &
230 : local_fixd_constraint_type, &
231 : molecule_kind_type, &
232 : shell_type
233 :
234 : CONTAINS
235 :
236 : ! **************************************************************************************************
237 : !> \brief ...
238 : !> \param colv_list ...
239 : !> \param ncolv ...
240 : ! **************************************************************************************************
241 161337 : SUBROUTINE setup_colvar_counters(colv_list, ncolv)
242 : TYPE(colvar_constraint_type), DIMENSION(:), &
243 : POINTER :: colv_list
244 : TYPE(colvar_counters), INTENT(OUT) :: ncolv
245 :
246 : INTEGER :: k
247 :
248 161337 : IF (ASSOCIATED(colv_list)) THEN
249 1088 : DO k = 1, SIZE(colv_list)
250 450 : IF (colv_list(k)%restraint%active) ncolv%nrestraint = ncolv%nrestraint + 1
251 638 : SELECT CASE (colv_list(k)%type_id)
252 : CASE (angle_colvar_id)
253 50 : ncolv%nangle = ncolv%nangle + 1
254 : CASE (coord_colvar_id)
255 2 : ncolv%ncoord = ncolv%ncoord + 1
256 : CASE (population_colvar_id)
257 0 : ncolv%npopulation = ncolv%npopulation + 1
258 : CASE (gyration_colvar_id)
259 0 : ncolv%ngyration = ncolv%ngyration + 1
260 : CASE (rotation_colvar_id)
261 0 : ncolv%nrot = ncolv%nrot + 1
262 : CASE (dist_colvar_id)
263 334 : ncolv%ndist = ncolv%ndist + 1
264 : CASE (dfunct_colvar_id)
265 4 : ncolv%ndfunct = ncolv%ndfunct + 1
266 : CASE (plane_distance_colvar_id)
267 0 : ncolv%nplane_dist = ncolv%nplane_dist + 1
268 : CASE (plane_plane_angle_colvar_id)
269 4 : ncolv%nplane_angle = ncolv%nplane_angle + 1
270 : CASE (torsion_colvar_id)
271 38 : ncolv%ntorsion = ncolv%ntorsion + 1
272 : CASE (qparm_colvar_id)
273 0 : ncolv%nqparm = ncolv%nqparm + 1
274 : CASE (xyz_diag_colvar_id)
275 6 : ncolv%nxyz_diag = ncolv%nxyz_diag + 1
276 : CASE (xyz_outerdiag_colvar_id)
277 6 : ncolv%nxyz_outerdiag = ncolv%nxyz_outerdiag + 1
278 : CASE (hydronium_shell_colvar_id)
279 0 : ncolv%nhydronium_shell = ncolv%nhydronium_shell + 1
280 : CASE (hydronium_dist_colvar_id)
281 0 : ncolv%nhydronium_dist = ncolv%nhydronium_dist + 1
282 : CASE (acid_hyd_dist_colvar_id)
283 0 : ncolv%nacid_hyd_dist = ncolv%nacid_hyd_dist + 1
284 : CASE (acid_hyd_shell_colvar_id)
285 0 : ncolv%nacid_hyd_shell = ncolv%nacid_hyd_shell + 1
286 : CASE (reaction_path_colvar_id)
287 2 : ncolv%nreactionpath = ncolv%nreactionpath + 1
288 : CASE (combine_colvar_id)
289 2 : ncolv%ncombinecvs = ncolv%ncombinecvs + 1
290 : CASE (voronoiipz_colvar_id)
291 2 : ncolv%nvoronoiipz = ncolv%nvoronoiipz + 1
292 : CASE DEFAULT
293 450 : CPABORT("Unknown colvar type")
294 : END SELECT
295 : END DO
296 : END IF
297 : ncolv%ntot = ncolv%ndist + &
298 : ncolv%nangle + &
299 : ncolv%ntorsion + &
300 : ncolv%ncoord + &
301 : ncolv%nplane_dist + &
302 : ncolv%nplane_angle + &
303 : ncolv%ndfunct + &
304 : ncolv%nrot + &
305 : ncolv%nqparm + &
306 : ncolv%nxyz_diag + &
307 : ncolv%nxyz_outerdiag + &
308 : ncolv%nhydronium_shell + &
309 : ncolv%nhydronium_dist + &
310 : ncolv%nacid_hyd_dist + &
311 : ncolv%nacid_hyd_shell + &
312 : ncolv%nreactionpath + &
313 : ncolv%ncombinecvs + &
314 : ncolv%npopulation + &
315 : ncolv%ngyration + &
316 161337 : ncolv%nvoronoiipz
317 :
318 161337 : END SUBROUTINE setup_colvar_counters
319 :
320 : ! **************************************************************************************************
321 : !> \brief Allocate and initialize a molecule kind set.
322 : !> \param molecule_kind_set ...
323 : !> \param nmolecule_kind ...
324 : !> \date 22.08.2003
325 : !> \author Matthias Krack
326 : !> \version 1.0
327 : ! **************************************************************************************************
328 11880 : SUBROUTINE allocate_molecule_kind_set(molecule_kind_set, nmolecule_kind)
329 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
330 : INTEGER, INTENT(IN) :: nmolecule_kind
331 :
332 : INTEGER :: imolecule_kind
333 :
334 11880 : IF (ASSOCIATED(molecule_kind_set)) THEN
335 0 : CALL deallocate_molecule_kind_set(molecule_kind_set)
336 : END IF
337 :
338 185013 : ALLOCATE (molecule_kind_set(nmolecule_kind))
339 :
340 161253 : DO imolecule_kind = 1, nmolecule_kind
341 149373 : molecule_kind_set(imolecule_kind)%kind_number = imolecule_kind
342 : CALL setup_colvar_counters(molecule_kind_set(imolecule_kind)%colv_list, &
343 161253 : molecule_kind_set(imolecule_kind)%ncolv)
344 : END DO
345 :
346 11880 : END SUBROUTINE allocate_molecule_kind_set
347 :
348 : ! **************************************************************************************************
349 : !> \brief Deallocate a molecule kind set.
350 : !> \param molecule_kind_set ...
351 : !> \date 22.08.2003
352 : !> \author Matthias Krack
353 : !> \version 1.0
354 : ! **************************************************************************************************
355 11880 : SUBROUTINE deallocate_molecule_kind_set(molecule_kind_set)
356 :
357 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
358 :
359 : INTEGER :: i, imolecule_kind, j, nmolecule_kind
360 :
361 11880 : IF (ASSOCIATED(molecule_kind_set)) THEN
362 :
363 11880 : nmolecule_kind = SIZE(molecule_kind_set)
364 :
365 161253 : DO imolecule_kind = 1, nmolecule_kind
366 :
367 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%atom_list)) THEN
368 149373 : DEALLOCATE (molecule_kind_set(imolecule_kind)%atom_list)
369 : END IF
370 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%bend_kind_set)) THEN
371 122773 : DO i = 1, SIZE(molecule_kind_set(imolecule_kind)%bend_kind_set)
372 122773 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%bend_kind_set(i)%legendre%coeffs)) THEN
373 2079 : DEALLOCATE (molecule_kind_set(imolecule_kind)%bend_kind_set(i)%legendre%coeffs)
374 : END IF
375 : END DO
376 29117 : DEALLOCATE (molecule_kind_set(imolecule_kind)%bend_kind_set)
377 : END IF
378 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%bend_list)) THEN
379 149373 : DEALLOCATE (molecule_kind_set(imolecule_kind)%bend_list)
380 : END IF
381 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%ub_list)) THEN
382 149373 : DEALLOCATE (molecule_kind_set(imolecule_kind)%ub_list)
383 : END IF
384 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%ub_kind_set)) THEN
385 29103 : CALL ub_kind_dealloc_ref(molecule_kind_set(imolecule_kind)%ub_kind_set)
386 : END IF
387 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%impr_list)) THEN
388 149373 : DEALLOCATE (molecule_kind_set(imolecule_kind)%impr_list)
389 : END IF
390 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%impr_kind_set)) THEN
391 4882 : DO i = 1, SIZE(molecule_kind_set(imolecule_kind)%impr_kind_set)
392 4882 : CALL impr_kind_dealloc_ref() !This Subroutine doesn't deallocate anything, maybe needs to be implemented
393 : END DO
394 1672 : DEALLOCATE (molecule_kind_set(imolecule_kind)%impr_kind_set)
395 : END IF
396 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%opbend_list)) THEN
397 149373 : DEALLOCATE (molecule_kind_set(imolecule_kind)%opbend_list)
398 : END IF
399 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%opbend_kind_set)) THEN
400 1672 : DEALLOCATE (molecule_kind_set(imolecule_kind)%opbend_kind_set)
401 : END IF
402 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%bond_kind_set)) THEN
403 29447 : DEALLOCATE (molecule_kind_set(imolecule_kind)%bond_kind_set)
404 : END IF
405 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%bond_list)) THEN
406 149373 : DEALLOCATE (molecule_kind_set(imolecule_kind)%bond_list)
407 : END IF
408 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%colv_list)) THEN
409 974 : DO j = 1, SIZE(molecule_kind_set(imolecule_kind)%colv_list)
410 974 : DEALLOCATE (molecule_kind_set(imolecule_kind)%colv_list(j)%i_atoms)
411 : END DO
412 592 : DEALLOCATE (molecule_kind_set(imolecule_kind)%colv_list)
413 : END IF
414 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%g3x3_list)) THEN
415 270 : DEALLOCATE (molecule_kind_set(imolecule_kind)%g3x3_list)
416 : END IF
417 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%g4x6_list)) THEN
418 20 : DEALLOCATE (molecule_kind_set(imolecule_kind)%g4x6_list)
419 : END IF
420 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%vsite_list)) THEN
421 10 : DEALLOCATE (molecule_kind_set(imolecule_kind)%vsite_list)
422 : END IF
423 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%fixd_list)) THEN
424 4908 : DEALLOCATE (molecule_kind_set(imolecule_kind)%fixd_list)
425 : END IF
426 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%torsion_kind_set)) THEN
427 83963 : DO i = 1, SIZE(molecule_kind_set(imolecule_kind)%torsion_kind_set)
428 83963 : CALL torsion_kind_dealloc_ref(molecule_kind_set(imolecule_kind)%torsion_kind_set(i))
429 : END DO
430 5534 : DEALLOCATE (molecule_kind_set(imolecule_kind)%torsion_kind_set)
431 : END IF
432 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%shell_list)) THEN
433 10766 : DEALLOCATE (molecule_kind_set(imolecule_kind)%shell_list)
434 : END IF
435 149373 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%torsion_list)) THEN
436 149373 : DEALLOCATE (molecule_kind_set(imolecule_kind)%torsion_list)
437 : END IF
438 161253 : IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%molecule_list)) THEN
439 149373 : DEALLOCATE (molecule_kind_set(imolecule_kind)%molecule_list)
440 : END IF
441 : END DO
442 :
443 11880 : DEALLOCATE (molecule_kind_set)
444 : END IF
445 11880 : NULLIFY (molecule_kind_set)
446 :
447 11880 : END SUBROUTINE deallocate_molecule_kind_set
448 :
449 : ! **************************************************************************************************
450 : !> \brief Get informations about a molecule kind.
451 : !> \param molecule_kind ...
452 : !> \param atom_list ...
453 : !> \param bond_list ...
454 : !> \param bend_list ...
455 : !> \param ub_list ...
456 : !> \param impr_list ...
457 : !> \param opbend_list ...
458 : !> \param colv_list ...
459 : !> \param fixd_list ...
460 : !> \param g3x3_list ...
461 : !> \param g4x6_list ...
462 : !> \param vsite_list ...
463 : !> \param torsion_list ...
464 : !> \param shell_list ...
465 : !> \param name ...
466 : !> \param mass ...
467 : !> \param charge ...
468 : !> \param kind_number ...
469 : !> \param natom ...
470 : !> \param nbend ...
471 : !> \param nbond ...
472 : !> \param nub ...
473 : !> \param nimpr ...
474 : !> \param nopbend ...
475 : !> \param nconstraint ...
476 : !> \param nconstraint_fixd ...
477 : !> \param nfixd ...
478 : !> \param ncolv ...
479 : !> \param ng3x3 ...
480 : !> \param ng4x6 ...
481 : !> \param nvsite ...
482 : !> \param nfixd_restraint ...
483 : !> \param ng3x3_restraint ...
484 : !> \param ng4x6_restraint ...
485 : !> \param nvsite_restraint ...
486 : !> \param nrestraints ...
487 : !> \param nmolecule ...
488 : !> \param nsgf ...
489 : !> \param nshell ...
490 : !> \param ntorsion ...
491 : !> \param molecule_list ...
492 : !> \param nelectron ...
493 : !> \param nelectron_alpha ...
494 : !> \param nelectron_beta ...
495 : !> \param bond_kind_set ...
496 : !> \param bend_kind_set ...
497 : !> \param ub_kind_set ...
498 : !> \param impr_kind_set ...
499 : !> \param opbend_kind_set ...
500 : !> \param torsion_kind_set ...
501 : !> \param molname_generated ...
502 : !> \date 27.08.2003
503 : !> \author Matthias Krack
504 : !> \version 1.0
505 : ! **************************************************************************************************
506 16078083 : SUBROUTINE get_molecule_kind(molecule_kind, atom_list, bond_list, bend_list, &
507 : ub_list, impr_list, opbend_list, colv_list, fixd_list, &
508 : g3x3_list, g4x6_list, vsite_list, torsion_list, shell_list, &
509 : name, mass, charge, kind_number, natom, nbend, nbond, nub, &
510 : nimpr, nopbend, nconstraint, nconstraint_fixd, nfixd, ncolv, ng3x3, ng4x6, &
511 : nvsite, nfixd_restraint, ng3x3_restraint, ng4x6_restraint, &
512 : nvsite_restraint, nrestraints, nmolecule, nsgf, nshell, ntorsion, &
513 : molecule_list, nelectron, nelectron_alpha, nelectron_beta, &
514 : bond_kind_set, bend_kind_set, &
515 : ub_kind_set, impr_kind_set, opbend_kind_set, torsion_kind_set, &
516 : molname_generated)
517 :
518 : TYPE(molecule_kind_type), INTENT(IN) :: molecule_kind
519 : TYPE(atom_type), DIMENSION(:), OPTIONAL, POINTER :: atom_list
520 : TYPE(bond_type), DIMENSION(:), OPTIONAL, POINTER :: bond_list
521 : TYPE(bend_type), DIMENSION(:), OPTIONAL, POINTER :: bend_list
522 : TYPE(ub_type), DIMENSION(:), OPTIONAL, POINTER :: ub_list
523 : TYPE(impr_type), DIMENSION(:), OPTIONAL, POINTER :: impr_list
524 : TYPE(opbend_type), DIMENSION(:), OPTIONAL, POINTER :: opbend_list
525 : TYPE(colvar_constraint_type), DIMENSION(:), &
526 : OPTIONAL, POINTER :: colv_list
527 : TYPE(fixd_constraint_type), DIMENSION(:), &
528 : OPTIONAL, POINTER :: fixd_list
529 : TYPE(g3x3_constraint_type), DIMENSION(:), &
530 : OPTIONAL, POINTER :: g3x3_list
531 : TYPE(g4x6_constraint_type), DIMENSION(:), &
532 : OPTIONAL, POINTER :: g4x6_list
533 : TYPE(vsite_constraint_type), DIMENSION(:), &
534 : OPTIONAL, POINTER :: vsite_list
535 : TYPE(torsion_type), DIMENSION(:), OPTIONAL, &
536 : POINTER :: torsion_list
537 : TYPE(shell_type), DIMENSION(:), OPTIONAL, POINTER :: shell_list
538 : CHARACTER(LEN=default_string_length), &
539 : INTENT(OUT), OPTIONAL :: name
540 : REAL(KIND=dp), OPTIONAL :: mass, charge
541 : INTEGER, INTENT(OUT), OPTIONAL :: kind_number, natom, nbend, nbond, nub, &
542 : nimpr, nopbend, nconstraint, &
543 : nconstraint_fixd, nfixd
544 : TYPE(colvar_counters), INTENT(out), OPTIONAL :: ncolv
545 : INTEGER, INTENT(OUT), OPTIONAL :: ng3x3, ng4x6, nvsite, nfixd_restraint, ng3x3_restraint, &
546 : ng4x6_restraint, nvsite_restraint, nrestraints, nmolecule, nsgf, nshell, ntorsion
547 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: molecule_list
548 : INTEGER, INTENT(OUT), OPTIONAL :: nelectron, nelectron_alpha, &
549 : nelectron_beta
550 : TYPE(bond_kind_type), DIMENSION(:), OPTIONAL, &
551 : POINTER :: bond_kind_set
552 : TYPE(bend_kind_type), DIMENSION(:), OPTIONAL, &
553 : POINTER :: bend_kind_set
554 : TYPE(ub_kind_type), DIMENSION(:), OPTIONAL, &
555 : POINTER :: ub_kind_set
556 : TYPE(impr_kind_type), DIMENSION(:), OPTIONAL, &
557 : POINTER :: impr_kind_set
558 : TYPE(opbend_kind_type), DIMENSION(:), OPTIONAL, &
559 : POINTER :: opbend_kind_set
560 : TYPE(torsion_kind_type), DIMENSION(:), OPTIONAL, &
561 : POINTER :: torsion_kind_set
562 : LOGICAL, INTENT(OUT), OPTIONAL :: molname_generated
563 :
564 : INTEGER :: i
565 :
566 16078083 : IF (PRESENT(atom_list)) atom_list => molecule_kind%atom_list
567 16078083 : IF (PRESENT(bend_list)) bend_list => molecule_kind%bend_list
568 16078083 : IF (PRESENT(bond_list)) bond_list => molecule_kind%bond_list
569 16078083 : IF (PRESENT(impr_list)) impr_list => molecule_kind%impr_list
570 16078083 : IF (PRESENT(opbend_list)) opbend_list => molecule_kind%opbend_list
571 16078083 : IF (PRESENT(ub_list)) ub_list => molecule_kind%ub_list
572 16078083 : IF (PRESENT(bond_kind_set)) bond_kind_set => molecule_kind%bond_kind_set
573 16078083 : IF (PRESENT(bend_kind_set)) bend_kind_set => molecule_kind%bend_kind_set
574 16078083 : IF (PRESENT(ub_kind_set)) ub_kind_set => molecule_kind%ub_kind_set
575 16078083 : IF (PRESENT(impr_kind_set)) impr_kind_set => molecule_kind%impr_kind_set
576 16078083 : IF (PRESENT(opbend_kind_set)) opbend_kind_set => molecule_kind%opbend_kind_set
577 16078083 : IF (PRESENT(torsion_kind_set)) torsion_kind_set => molecule_kind%torsion_kind_set
578 16078083 : IF (PRESENT(colv_list)) colv_list => molecule_kind%colv_list
579 16078083 : IF (PRESENT(g3x3_list)) g3x3_list => molecule_kind%g3x3_list
580 16078083 : IF (PRESENT(g4x6_list)) g4x6_list => molecule_kind%g4x6_list
581 16078083 : IF (PRESENT(vsite_list)) vsite_list => molecule_kind%vsite_list
582 16078083 : IF (PRESENT(fixd_list)) fixd_list => molecule_kind%fixd_list
583 16078083 : IF (PRESENT(torsion_list)) torsion_list => molecule_kind%torsion_list
584 16078083 : IF (PRESENT(shell_list)) shell_list => molecule_kind%shell_list
585 16078083 : IF (PRESENT(name)) name = molecule_kind%name
586 16078083 : IF (PRESENT(molname_generated)) molname_generated = molecule_kind%molname_generated
587 16078083 : IF (PRESENT(mass)) mass = molecule_kind%mass
588 16078083 : IF (PRESENT(charge)) charge = molecule_kind%charge
589 16078083 : IF (PRESENT(kind_number)) kind_number = molecule_kind%kind_number
590 16078083 : IF (PRESENT(natom)) natom = molecule_kind%natom
591 16078083 : IF (PRESENT(nbend)) nbend = molecule_kind%nbend
592 16078083 : IF (PRESENT(nbond)) nbond = molecule_kind%nbond
593 16078083 : IF (PRESENT(nub)) nub = molecule_kind%nub
594 16078083 : IF (PRESENT(nimpr)) nimpr = molecule_kind%nimpr
595 16078083 : IF (PRESENT(nopbend)) nopbend = molecule_kind%nopbend
596 16078083 : IF (PRESENT(nconstraint)) nconstraint = (molecule_kind%ncolv%ntot - molecule_kind%ncolv%nrestraint) + &
597 : 3*(molecule_kind%ng3x3 - molecule_kind%ng3x3_restraint) + &
598 : 6*(molecule_kind%ng4x6 - molecule_kind%ng4x6_restraint) + &
599 3146293 : 3*(molecule_kind%nvsite - molecule_kind%nvsite_restraint)
600 16078083 : IF (PRESENT(ncolv)) ncolv = molecule_kind%ncolv
601 16078083 : IF (PRESENT(ng3x3)) ng3x3 = molecule_kind%ng3x3
602 16078083 : IF (PRESENT(ng4x6)) ng4x6 = molecule_kind%ng4x6
603 16078083 : IF (PRESENT(nvsite)) nvsite = molecule_kind%nvsite
604 : ! Number of atoms that have one or more components fixed
605 16078083 : IF (PRESENT(nfixd)) nfixd = molecule_kind%nfixd
606 : ! Number of degrees of freedom fixed
607 16078083 : IF (PRESENT(nconstraint_fixd)) THEN
608 293711 : nconstraint_fixd = 0
609 293711 : IF (molecule_kind%nfixd /= 0) THEN
610 171892 : DO i = 1, SIZE(molecule_kind%fixd_list)
611 170007 : IF (molecule_kind%fixd_list(i)%restraint%active) CYCLE
612 1885 : SELECT CASE (molecule_kind%fixd_list(i)%itype)
613 : CASE (use_perd_x, use_perd_y, use_perd_z)
614 62976 : nconstraint_fixd = nconstraint_fixd + 1
615 : CASE (use_perd_xy, use_perd_xz, use_perd_yz)
616 20992 : nconstraint_fixd = nconstraint_fixd + 2
617 : CASE (use_perd_xyz)
618 169579 : nconstraint_fixd = nconstraint_fixd + 3
619 : END SELECT
620 : END DO
621 : END IF
622 : END IF
623 16078083 : IF (PRESENT(ng3x3_restraint)) ng3x3_restraint = molecule_kind%ng3x3_restraint
624 16078083 : IF (PRESENT(ng4x6_restraint)) ng4x6_restraint = molecule_kind%ng4x6_restraint
625 16078083 : IF (PRESENT(nvsite_restraint)) nvsite_restraint = molecule_kind%nvsite_restraint
626 16078083 : IF (PRESENT(nfixd_restraint)) nfixd_restraint = molecule_kind%nfixd_restraint
627 16078083 : IF (PRESENT(nrestraints)) nrestraints = molecule_kind%ncolv%nrestraint + &
628 : molecule_kind%ng3x3_restraint + &
629 : molecule_kind%ng4x6_restraint + &
630 278711 : molecule_kind%nvsite_restraint
631 16078083 : IF (PRESENT(nmolecule)) nmolecule = molecule_kind%nmolecule
632 16078083 : IF (PRESENT(nshell)) nshell = molecule_kind%nshell
633 16078083 : IF (PRESENT(ntorsion)) ntorsion = molecule_kind%ntorsion
634 16078083 : IF (PRESENT(nsgf)) nsgf = molecule_kind%nsgf
635 16078083 : IF (PRESENT(nelectron)) nelectron = molecule_kind%nelectron
636 16078083 : IF (PRESENT(nelectron_alpha)) nelectron_alpha = molecule_kind%nelectron_beta
637 16078083 : IF (PRESENT(nelectron_beta)) nelectron_beta = molecule_kind%nelectron_alpha
638 16078083 : IF (PRESENT(molecule_list)) molecule_list => molecule_kind%molecule_list
639 :
640 16078083 : END SUBROUTINE get_molecule_kind
641 :
642 : ! **************************************************************************************************
643 : !> \brief Get informations about a molecule kind set.
644 : !> \param molecule_kind_set ...
645 : !> \param maxatom ...
646 : !> \param natom ...
647 : !> \param nbond ...
648 : !> \param nbend ...
649 : !> \param nub ...
650 : !> \param ntorsion ...
651 : !> \param nimpr ...
652 : !> \param nopbend ...
653 : !> \param nconstraint ...
654 : !> \param nconstraint_fixd ...
655 : !> \param nmolecule ...
656 : !> \param nrestraints ...
657 : !> \date 27.08.2003
658 : !> \author Matthias Krack
659 : !> \version 1.0
660 : ! **************************************************************************************************
661 51167 : SUBROUTINE get_molecule_kind_set(molecule_kind_set, maxatom, natom, &
662 : nbond, nbend, nub, ntorsion, nimpr, nopbend, &
663 : nconstraint, nconstraint_fixd, nmolecule, &
664 : nrestraints)
665 :
666 : TYPE(molecule_kind_type), DIMENSION(:), INTENT(IN) :: molecule_kind_set
667 : INTEGER, INTENT(OUT), OPTIONAL :: maxatom, natom, nbond, nbend, nub, &
668 : ntorsion, nimpr, nopbend, nconstraint, &
669 : nconstraint_fixd, nmolecule, &
670 : nrestraints
671 :
672 : INTEGER :: ibend, ibond, iimpr, imolecule_kind, iopbend, itorsion, iub, na, nc, nc_fixd, &
673 : nfixd_restraint, nm, nmolecule_kind, nrestraints_tot
674 :
675 51167 : IF (PRESENT(maxatom)) maxatom = 0
676 51167 : IF (PRESENT(natom)) natom = 0
677 51167 : IF (PRESENT(nbond)) nbond = 0
678 51167 : IF (PRESENT(nbend)) nbend = 0
679 51167 : IF (PRESENT(nub)) nub = 0
680 51167 : IF (PRESENT(ntorsion)) ntorsion = 0
681 51167 : IF (PRESENT(nimpr)) nimpr = 0
682 51167 : IF (PRESENT(nopbend)) nopbend = 0
683 51167 : IF (PRESENT(nconstraint)) nconstraint = 0
684 51167 : IF (PRESENT(nconstraint_fixd)) nconstraint_fixd = 0
685 51167 : IF (PRESENT(nrestraints)) nrestraints = 0
686 51167 : IF (PRESENT(nmolecule)) nmolecule = 0
687 :
688 51167 : nmolecule_kind = SIZE(molecule_kind_set)
689 :
690 329878 : DO imolecule_kind = 1, nmolecule_kind
691 51167 : ASSOCIATE (molecule_kind => molecule_kind_set(imolecule_kind))
692 :
693 : CALL get_molecule_kind(molecule_kind=molecule_kind, &
694 : natom=na, &
695 : nbond=ibond, &
696 : nbend=ibend, &
697 : nub=iub, &
698 : ntorsion=itorsion, &
699 : nimpr=iimpr, &
700 : nopbend=iopbend, &
701 : nconstraint=nc, &
702 : nconstraint_fixd=nc_fixd, &
703 : nfixd_restraint=nfixd_restraint, &
704 : nrestraints=nrestraints_tot, &
705 278711 : nmolecule=nm)
706 278711 : IF (PRESENT(maxatom)) maxatom = MAX(maxatom, na)
707 278711 : IF (PRESENT(natom)) natom = natom + na*nm
708 278711 : IF (PRESENT(nbond)) nbond = nbond + ibond*nm
709 278711 : IF (PRESENT(nbend)) nbend = nbend + ibend*nm
710 278711 : IF (PRESENT(nub)) nub = nub + iub*nm
711 278711 : IF (PRESENT(ntorsion)) ntorsion = ntorsion + itorsion*nm
712 278711 : IF (PRESENT(nimpr)) nimpr = nimpr + iimpr*nm
713 278711 : IF (PRESENT(nopbend)) nopbend = nopbend + iopbend*nm
714 278711 : IF (PRESENT(nconstraint)) nconstraint = nconstraint + nc*nm + nc_fixd
715 278711 : IF (PRESENT(nconstraint_fixd)) nconstraint_fixd = nconstraint_fixd + nc_fixd
716 278711 : IF (PRESENT(nmolecule)) nmolecule = nmolecule + nm
717 557422 : IF (PRESENT(nrestraints)) nrestraints = nrestraints + nm*nrestraints_tot + nfixd_restraint
718 :
719 : END ASSOCIATE
720 : END DO
721 :
722 51167 : END SUBROUTINE get_molecule_kind_set
723 :
724 : ! **************************************************************************************************
725 : !> \brief Set the components of a molecule kind.
726 : !> \param molecule_kind ...
727 : !> \param name ...
728 : !> \param mass ...
729 : !> \param charge ...
730 : !> \param kind_number ...
731 : !> \param molecule_list ...
732 : !> \param atom_list ...
733 : !> \param nbond ...
734 : !> \param bond_list ...
735 : !> \param nbend ...
736 : !> \param bend_list ...
737 : !> \param nub ...
738 : !> \param ub_list ...
739 : !> \param nimpr ...
740 : !> \param impr_list ...
741 : !> \param nopbend ...
742 : !> \param opbend_list ...
743 : !> \param ntorsion ...
744 : !> \param torsion_list ...
745 : !> \param fixd_list ...
746 : !> \param ncolv ...
747 : !> \param colv_list ...
748 : !> \param ng3x3 ...
749 : !> \param g3x3_list ...
750 : !> \param ng4x6 ...
751 : !> \param nfixd ...
752 : !> \param g4x6_list ...
753 : !> \param nvsite ...
754 : !> \param vsite_list ...
755 : !> \param ng3x3_restraint ...
756 : !> \param ng4x6_restraint ...
757 : !> \param nfixd_restraint ...
758 : !> \param nshell ...
759 : !> \param shell_list ...
760 : !> \param nvsite_restraint ...
761 : !> \param bond_kind_set ...
762 : !> \param bend_kind_set ...
763 : !> \param ub_kind_set ...
764 : !> \param torsion_kind_set ...
765 : !> \param impr_kind_set ...
766 : !> \param opbend_kind_set ...
767 : !> \param nelectron ...
768 : !> \param nsgf ...
769 : !> \param molname_generated ...
770 : !> \date 27.08.2003
771 : !> \author Matthias Krack
772 : !> \version 1.0
773 : ! **************************************************************************************************
774 2185003 : SUBROUTINE set_molecule_kind(molecule_kind, name, mass, charge, kind_number, &
775 : molecule_list, atom_list, nbond, bond_list, &
776 : nbend, bend_list, nub, ub_list, nimpr, impr_list, &
777 : nopbend, opbend_list, ntorsion, &
778 : torsion_list, fixd_list, ncolv, colv_list, ng3x3, &
779 : g3x3_list, ng4x6, nfixd, g4x6_list, nvsite, &
780 : vsite_list, ng3x3_restraint, ng4x6_restraint, &
781 : nfixd_restraint, nshell, shell_list, &
782 : nvsite_restraint, bond_kind_set, bend_kind_set, &
783 : ub_kind_set, torsion_kind_set, impr_kind_set, &
784 : opbend_kind_set, nelectron, nsgf, &
785 : molname_generated)
786 :
787 : TYPE(molecule_kind_type), INTENT(INOUT) :: molecule_kind
788 : CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: name
789 : REAL(KIND=dp), OPTIONAL :: mass, charge
790 : INTEGER, INTENT(IN), OPTIONAL :: kind_number
791 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: molecule_list
792 : TYPE(atom_type), DIMENSION(:), OPTIONAL, POINTER :: atom_list
793 : INTEGER, INTENT(IN), OPTIONAL :: nbond
794 : TYPE(bond_type), DIMENSION(:), OPTIONAL, POINTER :: bond_list
795 : INTEGER, INTENT(IN), OPTIONAL :: nbend
796 : TYPE(bend_type), DIMENSION(:), OPTIONAL, POINTER :: bend_list
797 : INTEGER, INTENT(IN), OPTIONAL :: nub
798 : TYPE(ub_type), DIMENSION(:), OPTIONAL, POINTER :: ub_list
799 : INTEGER, INTENT(IN), OPTIONAL :: nimpr
800 : TYPE(impr_type), DIMENSION(:), OPTIONAL, POINTER :: impr_list
801 : INTEGER, INTENT(IN), OPTIONAL :: nopbend
802 : TYPE(opbend_type), DIMENSION(:), OPTIONAL, POINTER :: opbend_list
803 : INTEGER, INTENT(IN), OPTIONAL :: ntorsion
804 : TYPE(torsion_type), DIMENSION(:), OPTIONAL, &
805 : POINTER :: torsion_list
806 : TYPE(fixd_constraint_type), DIMENSION(:), &
807 : OPTIONAL, POINTER :: fixd_list
808 : TYPE(colvar_counters), INTENT(IN), OPTIONAL :: ncolv
809 : TYPE(colvar_constraint_type), DIMENSION(:), &
810 : OPTIONAL, POINTER :: colv_list
811 : INTEGER, INTENT(IN), OPTIONAL :: ng3x3
812 : TYPE(g3x3_constraint_type), DIMENSION(:), &
813 : OPTIONAL, POINTER :: g3x3_list
814 : INTEGER, INTENT(IN), OPTIONAL :: ng4x6, nfixd
815 : TYPE(g4x6_constraint_type), DIMENSION(:), &
816 : OPTIONAL, POINTER :: g4x6_list
817 : INTEGER, INTENT(IN), OPTIONAL :: nvsite
818 : TYPE(vsite_constraint_type), DIMENSION(:), &
819 : OPTIONAL, POINTER :: vsite_list
820 : INTEGER, INTENT(IN), OPTIONAL :: ng3x3_restraint, ng4x6_restraint, &
821 : nfixd_restraint, nshell
822 : TYPE(shell_type), DIMENSION(:), OPTIONAL, POINTER :: shell_list
823 : INTEGER, INTENT(IN), OPTIONAL :: nvsite_restraint
824 : TYPE(bond_kind_type), DIMENSION(:), OPTIONAL, &
825 : POINTER :: bond_kind_set
826 : TYPE(bend_kind_type), DIMENSION(:), OPTIONAL, &
827 : POINTER :: bend_kind_set
828 : TYPE(ub_kind_type), DIMENSION(:), OPTIONAL, &
829 : POINTER :: ub_kind_set
830 : TYPE(torsion_kind_type), DIMENSION(:), OPTIONAL, &
831 : POINTER :: torsion_kind_set
832 : TYPE(impr_kind_type), DIMENSION(:), OPTIONAL, &
833 : POINTER :: impr_kind_set
834 : TYPE(opbend_kind_type), DIMENSION(:), OPTIONAL, &
835 : POINTER :: opbend_kind_set
836 : INTEGER, INTENT(IN), OPTIONAL :: nelectron, nsgf
837 : LOGICAL, INTENT(IN), OPTIONAL :: molname_generated
838 :
839 : INTEGER :: n
840 :
841 2185003 : IF (PRESENT(atom_list)) THEN
842 298746 : n = SIZE(atom_list)
843 298746 : molecule_kind%natom = n
844 298746 : molecule_kind%atom_list => atom_list
845 : END IF
846 2185003 : IF (PRESENT(molname_generated)) molecule_kind%molname_generated = molname_generated
847 2185003 : IF (PRESENT(name)) molecule_kind%name = name
848 2185003 : IF (PRESENT(mass)) molecule_kind%mass = mass
849 2185003 : IF (PRESENT(charge)) molecule_kind%charge = charge
850 2185003 : IF (PRESENT(kind_number)) molecule_kind%kind_number = kind_number
851 2185003 : IF (PRESENT(nbond)) molecule_kind%nbond = nbond
852 2185003 : IF (PRESENT(bond_list)) molecule_kind%bond_list => bond_list
853 2185003 : IF (PRESENT(nbend)) molecule_kind%nbend = nbend
854 2185003 : IF (PRESENT(nelectron)) molecule_kind%nelectron = nelectron
855 2185003 : IF (PRESENT(nsgf)) molecule_kind%nsgf = nsgf
856 2185003 : IF (PRESENT(bend_list)) molecule_kind%bend_list => bend_list
857 2185003 : IF (PRESENT(nub)) molecule_kind%nub = nub
858 2185003 : IF (PRESENT(ub_list)) molecule_kind%ub_list => ub_list
859 2185003 : IF (PRESENT(ntorsion)) molecule_kind%ntorsion = ntorsion
860 2185003 : IF (PRESENT(torsion_list)) molecule_kind%torsion_list => torsion_list
861 2185003 : IF (PRESENT(nimpr)) molecule_kind%nimpr = nimpr
862 2185003 : IF (PRESENT(impr_list)) molecule_kind%impr_list => impr_list
863 2185003 : IF (PRESENT(nopbend)) molecule_kind%nopbend = nopbend
864 2185003 : IF (PRESENT(opbend_list)) molecule_kind%opbend_list => opbend_list
865 2185003 : IF (PRESENT(ncolv)) molecule_kind%ncolv = ncolv
866 2185003 : IF (PRESENT(colv_list)) molecule_kind%colv_list => colv_list
867 2185003 : IF (PRESENT(ng3x3)) molecule_kind%ng3x3 = ng3x3
868 2185003 : IF (PRESENT(g3x3_list)) molecule_kind%g3x3_list => g3x3_list
869 2185003 : IF (PRESENT(ng4x6)) molecule_kind%ng4x6 = ng4x6
870 2185003 : IF (PRESENT(nvsite)) molecule_kind%nvsite = nvsite
871 2185003 : IF (PRESENT(nfixd)) molecule_kind%nfixd = nfixd
872 2185003 : IF (PRESENT(nfixd_restraint)) molecule_kind%nfixd_restraint = nfixd_restraint
873 2185003 : IF (PRESENT(ng3x3_restraint)) molecule_kind%ng3x3_restraint = ng3x3_restraint
874 2185003 : IF (PRESENT(ng4x6_restraint)) molecule_kind%ng4x6_restraint = ng4x6_restraint
875 2185003 : IF (PRESENT(nvsite_restraint)) molecule_kind%nvsite_restraint = nvsite_restraint
876 2185003 : IF (PRESENT(g4x6_list)) molecule_kind%g4x6_list => g4x6_list
877 2185003 : IF (PRESENT(vsite_list)) molecule_kind%vsite_list => vsite_list
878 2185003 : IF (PRESENT(fixd_list)) molecule_kind%fixd_list => fixd_list
879 2185003 : IF (PRESENT(bond_kind_set)) molecule_kind%bond_kind_set => bond_kind_set
880 2185003 : IF (PRESENT(bend_kind_set)) molecule_kind%bend_kind_set => bend_kind_set
881 2185003 : IF (PRESENT(ub_kind_set)) molecule_kind%ub_kind_set => ub_kind_set
882 2185003 : IF (PRESENT(torsion_kind_set)) molecule_kind%torsion_kind_set => torsion_kind_set
883 2185003 : IF (PRESENT(impr_kind_set)) molecule_kind%impr_kind_set => impr_kind_set
884 2185003 : IF (PRESENT(opbend_kind_set)) molecule_kind%opbend_kind_set => opbend_kind_set
885 2185003 : IF (PRESENT(nshell)) molecule_kind%nshell = nshell
886 2185003 : IF (PRESENT(shell_list)) molecule_kind%shell_list => shell_list
887 2185003 : IF (PRESENT(molecule_list)) THEN
888 149373 : n = SIZE(molecule_list)
889 149373 : molecule_kind%nmolecule = n
890 149373 : molecule_kind%molecule_list => molecule_list
891 : END IF
892 2185003 : END SUBROUTINE set_molecule_kind
893 :
894 : ! **************************************************************************************************
895 : !> \brief Write a molecule kind data set to the output unit.
896 : !> \param molecule_kind ...
897 : !> \param output_unit ...
898 : !> \date 24.09.2003
899 : !> \author Matthias Krack
900 : !> \version 1.0
901 : ! **************************************************************************************************
902 2257 : SUBROUTINE write_molecule_kind(molecule_kind, output_unit)
903 : TYPE(molecule_kind_type), INTENT(IN) :: molecule_kind
904 : INTEGER, INTENT(in) :: output_unit
905 :
906 : CHARACTER(LEN=default_string_length) :: name
907 : INTEGER :: iatom, imolecule, natom, nmolecule
908 : TYPE(atomic_kind_type), POINTER :: atomic_kind
909 :
910 2257 : IF (output_unit > 0) THEN
911 2257 : natom = SIZE(molecule_kind%atom_list)
912 2257 : nmolecule = SIZE(molecule_kind%molecule_list)
913 :
914 2257 : IF (natom == 1) THEN
915 211 : atomic_kind => molecule_kind%atom_list(1)%atomic_kind
916 211 : CALL get_atomic_kind(atomic_kind=atomic_kind, name=name)
917 : WRITE (UNIT=output_unit, FMT="(/,T2,I5,A,T36,A,A,T64,A)") &
918 211 : molecule_kind%kind_number, &
919 211 : ". Molecule kind: "//TRIM(molecule_kind%name), &
920 422 : "Atomic kind name: ", TRIM(name)
921 : WRITE (UNIT=output_unit, FMT="(T9,A,L1,T55,A,T75,I6)") &
922 211 : "Automatic name: ", molecule_kind%molname_generated, &
923 422 : "Number of molecules:", nmolecule
924 : ELSE
925 : WRITE (UNIT=output_unit, FMT="(/,T2,I5,A,T50,A,T75,I6,/,T22,A)") &
926 2046 : molecule_kind%kind_number, &
927 2046 : ". Molecule kind: "//TRIM(molecule_kind%name), &
928 2046 : "Number of atoms: ", natom, &
929 4092 : "Atom Atomic kind name"
930 17094 : DO iatom = 1, natom
931 15048 : atomic_kind => molecule_kind%atom_list(iatom)%atomic_kind
932 15048 : CALL get_atomic_kind(atomic_kind=atomic_kind, name=name)
933 : WRITE (UNIT=output_unit, FMT="(T20,I6,(7X,A18))") &
934 17094 : iatom, TRIM(name)
935 : END DO
936 : WRITE (UNIT=output_unit, FMT="(/,T9,A,L1)") &
937 2046 : "The name was automatically generated: ", &
938 4092 : molecule_kind%molname_generated
939 : WRITE (UNIT=output_unit, FMT="(T9,A,I6,/,T9,A,(T30,5I10))") &
940 2046 : "Number of molecules: ", nmolecule, "Molecule list:", &
941 33906 : (molecule_kind%molecule_list(imolecule), imolecule=1, nmolecule)
942 2046 : IF (molecule_kind%nbond > 0) THEN
943 : WRITE (UNIT=output_unit, FMT="(1X,A30,I6)") &
944 1770 : "Number of bonds: ", molecule_kind%nbond
945 : END IF
946 2046 : IF (molecule_kind%nbend > 0) THEN
947 : WRITE (UNIT=output_unit, FMT="(1X,A30,I6)") &
948 1624 : "Number of bends: ", molecule_kind%nbend
949 : END IF
950 2046 : IF (molecule_kind%nub > 0) THEN
951 : WRITE (UNIT=output_unit, FMT="(1X,A30,I6)") &
952 271 : "Number of Urey-Bradley:", molecule_kind%nub
953 : END IF
954 2046 : IF (molecule_kind%ntorsion > 0) THEN
955 : WRITE (UNIT=output_unit, FMT="(1X,A30,I6)") &
956 1122 : "Number of torsions: ", molecule_kind%ntorsion
957 : END IF
958 2046 : IF (molecule_kind%nimpr > 0) THEN
959 : WRITE (UNIT=output_unit, FMT="(1X,A30,I6)") &
960 179 : "Number of improper: ", molecule_kind%nimpr
961 : END IF
962 2046 : IF (molecule_kind%nopbend > 0) THEN
963 : WRITE (UNIT=output_unit, FMT="(1X,A30,I6)") &
964 4 : "Number of out opbends: ", molecule_kind%nopbend
965 : END IF
966 : END IF
967 : END IF
968 2257 : END SUBROUTINE write_molecule_kind
969 :
970 : ! **************************************************************************************************
971 : !> \brief Write a moleculeatomic kind set data set to the output unit.
972 : !> \param molecule_kind_set ...
973 : !> \param subsys_section ...
974 : !> \date 24.09.2003
975 : !> \author Matthias Krack
976 : !> \version 1.0
977 : ! **************************************************************************************************
978 11845 : SUBROUTINE write_molecule_kind_set(molecule_kind_set, subsys_section)
979 : TYPE(molecule_kind_type), DIMENSION(:), INTENT(IN) :: molecule_kind_set
980 : TYPE(section_vals_type), INTENT(IN) :: subsys_section
981 :
982 : CHARACTER(len=*), PARAMETER :: routineN = 'write_molecule_kind_set'
983 :
984 : INTEGER :: handle, imolecule_kind, natom, nbend, &
985 : nbond, nimpr, nmolecule, &
986 : nmolecule_kind, nopbend, ntors, &
987 : ntotal, nub, output_unit
988 : LOGICAL :: all_single_atoms
989 : TYPE(cp_logger_type), POINTER :: logger
990 :
991 11845 : CALL timeset(routineN, handle)
992 :
993 11845 : NULLIFY (logger)
994 11845 : logger => cp_get_default_logger()
995 : output_unit = cp_print_key_unit_nr(logger, subsys_section, &
996 11845 : "PRINT%MOLECULES", extension=".Log")
997 11845 : IF (output_unit > 0) THEN
998 2872 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") "MOLECULE KIND INFORMATION"
999 :
1000 2872 : nmolecule_kind = SIZE(molecule_kind_set)
1001 :
1002 2872 : all_single_atoms = .TRUE.
1003 33102 : DO imolecule_kind = 1, nmolecule_kind
1004 30230 : natom = SIZE(molecule_kind_set(imolecule_kind)%atom_list)
1005 30230 : nmolecule = SIZE(molecule_kind_set(imolecule_kind)%molecule_list)
1006 33102 : IF (natom*nmolecule > 1) all_single_atoms = .FALSE.
1007 : END DO
1008 :
1009 2872 : IF (all_single_atoms) THEN
1010 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
1011 2171 : "All atoms are their own molecule, skipping detailed information"
1012 : ELSE
1013 2958 : DO imolecule_kind = 1, nmolecule_kind
1014 2958 : CALL write_molecule_kind(molecule_kind_set(imolecule_kind), output_unit)
1015 : END DO
1016 : END IF
1017 :
1018 : CALL get_molecule_kind_set(molecule_kind_set=molecule_kind_set, &
1019 : nbond=nbond, &
1020 : nbend=nbend, &
1021 : nub=nub, &
1022 : ntorsion=ntors, &
1023 : nimpr=nimpr, &
1024 2872 : nopbend=nopbend)
1025 2872 : ntotal = nbond + nbend + nub + ntors + nimpr + nopbend
1026 2872 : IF (ntotal > 0) THEN
1027 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A,T45,A30,I6)") &
1028 599 : "MOLECULE KIND SET INFORMATION", &
1029 1198 : "Total Number of bonds: ", nbond
1030 : WRITE (UNIT=output_unit, FMT="(T45,A30,I6)") &
1031 599 : "Total Number of bends: ", nbend
1032 : WRITE (UNIT=output_unit, FMT="(T45,A30,I6)") &
1033 599 : "Total Number of Urey-Bradley:", nub
1034 : WRITE (UNIT=output_unit, FMT="(T45,A30,I6)") &
1035 599 : "Total Number of torsions: ", ntors
1036 : WRITE (UNIT=output_unit, FMT="(T45,A30,I6)") &
1037 599 : "Total Number of improper: ", nimpr
1038 : WRITE (UNIT=output_unit, FMT="(T45,A30,I6)") &
1039 599 : "Total Number of opbends: ", nopbend
1040 : END IF
1041 : END IF
1042 : CALL cp_print_key_finished_output(output_unit, logger, subsys_section, &
1043 11845 : "PRINT%MOLECULES")
1044 :
1045 11845 : CALL timestop(handle)
1046 :
1047 11845 : END SUBROUTINE write_molecule_kind_set
1048 :
1049 : ! **************************************************************************************************
1050 : !> \brief Write collective variable constraint information to output unit
1051 : !> \param colvar_constraint Data set of the collective variable constraint
1052 : !> \param icolv Collective variable number (index)
1053 : !> \param iw Logical unit number of the output unit
1054 : !> \author Matthias Krack (25.11.2025)
1055 : ! **************************************************************************************************
1056 26 : SUBROUTINE write_colvar_constraint(colvar_constraint, icolv, iw)
1057 :
1058 : TYPE(colvar_constraint_type), INTENT(IN), POINTER :: colvar_constraint
1059 : INTEGER, INTENT(IN) :: icolv, iw
1060 :
1061 : CHARACTER(LEN=30) :: type_string
1062 :
1063 26 : IF (iw > 0) THEN
1064 26 : CPASSERT(ASSOCIATED(colvar_constraint))
1065 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1066 26 : "COLVAR| Number", icolv
1067 26 : SELECT CASE (colvar_constraint%type_id)
1068 : CASE (no_colvar_id)
1069 0 : type_string = "Undefined"
1070 : CASE (dist_colvar_id)
1071 19 : type_string = "Distance"
1072 : CASE (coord_colvar_id)
1073 1 : type_string = "Coordination number"
1074 : CASE (torsion_colvar_id)
1075 0 : type_string = "Torsion"
1076 : CASE (angle_colvar_id)
1077 2 : type_string = "Angle"
1078 : CASE (plane_distance_colvar_id)
1079 0 : type_string = "Plane distance"
1080 : CASE (rotation_colvar_id)
1081 0 : type_string = "Rotation"
1082 : CASE (dfunct_colvar_id)
1083 2 : type_string = "Distance function"
1084 : CASE (qparm_colvar_id)
1085 0 : type_string = "Q parameter"
1086 : CASE (hydronium_shell_colvar_id)
1087 0 : type_string = "Hydronium shell"
1088 : CASE (reaction_path_colvar_id)
1089 0 : type_string = "Reaction path"
1090 : CASE (combine_colvar_id)
1091 0 : type_string = "Combine"
1092 : CASE (population_colvar_id)
1093 0 : type_string = "Population"
1094 : CASE (plane_plane_angle_colvar_id)
1095 2 : type_string = "Angle plane-plane"
1096 : CASE (gyration_colvar_id)
1097 0 : type_string = "Gyration radius"
1098 : CASE (rmsd_colvar_id)
1099 0 : type_string = "RMSD"
1100 : CASE (distance_from_path_colvar_id)
1101 0 : type_string = "Distance from path"
1102 : CASE (xyz_diag_colvar_id)
1103 0 : type_string = "XYZ diag"
1104 : CASE (xyz_outerdiag_colvar_id)
1105 0 : type_string = "XYZ outerdiag"
1106 : CASE (u_colvar_id)
1107 0 : type_string = "U"
1108 : CASE (Wc_colvar_id)
1109 0 : type_string = "WC"
1110 : CASE (HBP_colvar_id)
1111 0 : type_string = "HBP"
1112 : CASE (ring_puckering_colvar_id)
1113 0 : type_string = "Ring puckering"
1114 : CASE (mindist_colvar_id)
1115 0 : type_string = "Distance point-plane"
1116 : CASE (acid_hyd_dist_colvar_id)
1117 0 : type_string = "Acid hydronium distance"
1118 : CASE (acid_hyd_shell_colvar_id)
1119 0 : type_string = "Acid hydronium shell"
1120 : CASE (hydronium_dist_colvar_id)
1121 0 : type_string = "Hydronium distance"
1122 : CASE (voronoiipz_colvar_id)
1123 0 : type_string = "Voronoi ion position"
1124 : CASE DEFAULT
1125 26 : CPABORT("Invalid collective variable ID specified. Check the code!")
1126 : END SELECT
1127 26 : IF (colvar_constraint%restraint%active) THEN
1128 : WRITE (UNIT=iw, FMT="(T2,A,T51,A30)") &
1129 7 : "COLVAR| Restraint type", ADJUSTR(TRIM(type_string))
1130 : WRITE (UNIT=iw, FMT="(T2,A,T66,ES15.6)") &
1131 7 : "COLVAR| Restraint constant k [a.u.]", colvar_constraint%restraint%k0
1132 : ELSE
1133 : WRITE (UNIT=iw, FMT="(T2,A,T51,A30)") &
1134 19 : "COLVAR| Constraint type", ADJUSTR(TRIM(type_string))
1135 : END IF
1136 : WRITE (UNIT=iw, FMT="(T2,A,T66,ES15.6)") &
1137 26 : "COLVAR| Target value", colvar_constraint%expected_value, &
1138 52 : "COLVAR| Target value growth speed", colvar_constraint%expected_value_growth_speed
1139 26 : IF (colvar_constraint%use_points) THEN
1140 4 : WRITE (UNIT=iw, FMT="(T2,A,T78,A3)") "COLVAR| Use points", "Yes"
1141 : ELSE
1142 22 : WRITE (UNIT=iw, FMT="(T2,A,T79,A2)") "COLVAR| Use points", "No"
1143 : END IF
1144 : END IF
1145 :
1146 26 : END SUBROUTINE write_colvar_constraint
1147 :
1148 : ! **************************************************************************************************
1149 : !> \brief Write fix atom constraint information to output unit
1150 : !> \param fixd_constraint Data set of the fix atom constraint
1151 : !> \param ifixd Fix atom constraint/restraint number (index)
1152 : !> \param iw Logical unit number of the output unit
1153 : !> \author Matthias Krack (26.11.2025)
1154 : ! **************************************************************************************************
1155 2 : SUBROUTINE write_fixd_constraint(fixd_constraint, ifixd, iw)
1156 :
1157 : TYPE(fixd_constraint_type), INTENT(IN), POINTER :: fixd_constraint
1158 : INTEGER, INTENT(IN) :: ifixd, iw
1159 :
1160 2 : IF (iw > 0) THEN
1161 2 : CPASSERT(ASSOCIATED(fixd_constraint))
1162 2 : IF (fixd_constraint%restraint%active) THEN
1163 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1164 2 : "FIX_ATOM| Number (restraint)", ifixd
1165 : WRITE (UNIT=iw, FMT="(T2,A,T66,ES15.6)") &
1166 2 : "FIX_ATOM| Restraint constant k [a.u.]", fixd_constraint%restraint%k0
1167 : ELSE
1168 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1169 0 : "FIX_ATOM| Number (constraint)", ifixd
1170 : END IF
1171 : WRITE (UNIT=iw, FMT="(T2,A,T71,I10)") &
1172 2 : "FIX_ATOM| Atom index", fixd_constraint%fixd
1173 : WRITE (UNIT=iw, FMT="(T2,A,T78,A3)") &
1174 2 : "FIX_ATOM| Fixed Cartesian components", periodicity_string(fixd_constraint%itype)
1175 2 : IF (INDEX(periodicity_string(fixd_constraint%itype), "X") > 0) THEN
1176 : WRITE (UNIT=iw, FMT="(T2,A,T66,F15.8)") &
1177 2 : "FIX_ATOM| X coordinate [Angstrom]", cp_unit_from_cp2k(fixd_constraint%coord(1), "Angstrom")
1178 : END IF
1179 2 : IF (INDEX(periodicity_string(fixd_constraint%itype), "Y") > 0) THEN
1180 : WRITE (UNIT=iw, FMT="(T2,A,T66,F15.8)") &
1181 2 : "FIX_ATOM| Y coordinate [Angstrom]", cp_unit_from_cp2k(fixd_constraint%coord(2), "Angstrom")
1182 : END IF
1183 2 : IF (INDEX(periodicity_string(fixd_constraint%itype), "Z") > 0) THEN
1184 : WRITE (UNIT=iw, FMT="(T2,A,T66,F15.8)") &
1185 2 : "FIX_ATOM| Z coordinate [Angstrom]", cp_unit_from_cp2k(fixd_constraint%coord(3), "Angstrom")
1186 : END IF
1187 : END IF
1188 :
1189 2 : END SUBROUTINE write_fixd_constraint
1190 :
1191 : ! **************************************************************************************************
1192 : !> \brief Write G3x3 constraint information to output unit
1193 : !> \param g3x3_constraint Data set of the g3x3 constraint
1194 : !> \param ig3x3 G3x3 constraint/restraint number (index)
1195 : !> \param iw Logical unit number of the output unit
1196 : !> \author Matthias Krack (26.11.2025)
1197 : ! **************************************************************************************************
1198 2 : SUBROUTINE write_g3x3_constraint(g3x3_constraint, ig3x3, iw)
1199 :
1200 : TYPE(g3x3_constraint_type), INTENT(IN), POINTER :: g3x3_constraint
1201 : INTEGER, INTENT(IN) :: ig3x3, iw
1202 :
1203 2 : IF (iw > 0) THEN
1204 2 : CPASSERT(ASSOCIATED(g3x3_constraint))
1205 2 : IF (g3x3_constraint%restraint%active) THEN
1206 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1207 1 : "G3X3| Number (restraint)", ig3x3
1208 : WRITE (UNIT=iw, FMT="(T2,A,T66,ES15.6)") &
1209 1 : "G3X3| Restraint constant k [a.u.]", g3x3_constraint%restraint%k0
1210 : ELSE
1211 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1212 1 : "G3X3| Number (constraint)", ig3x3
1213 : END IF
1214 : WRITE (UNIT=iw, FMT="(T2,A,T71,I10)") &
1215 2 : "G3X3| Atom index a", g3x3_constraint%a, &
1216 2 : "G3X3| Atom index b", g3x3_constraint%b, &
1217 4 : "G3X3| Atom index c", g3x3_constraint%c
1218 : WRITE (UNIT=iw, FMT="(T2,A,T66,F15.8)") &
1219 2 : "G3X3| Distance (a,b) [Angstrom]", cp_unit_from_cp2k(g3x3_constraint%dab, "Angstrom"), &
1220 2 : "G3X3| Distance (a,c) [Angstrom]", cp_unit_from_cp2k(g3x3_constraint%dac, "Angstrom"), &
1221 4 : "G3X3| Distance (b,c) [Angstrom]", cp_unit_from_cp2k(g3x3_constraint%dbc, "Angstrom")
1222 : END IF
1223 :
1224 2 : END SUBROUTINE write_g3x3_constraint
1225 :
1226 : ! **************************************************************************************************
1227 : !> \brief Write G4x6 constraint information to output unit
1228 : !> \param g4x6_constraint Data set of the g4x6 constraint
1229 : !> \param ig4x6 G4x6 constraint/restraint number (index)
1230 : !> \param iw Logical unit number of the output unit
1231 : !> \author Matthias Krack (26.11.2025)
1232 : ! **************************************************************************************************
1233 2 : SUBROUTINE write_g4x6_constraint(g4x6_constraint, ig4x6, iw)
1234 :
1235 : TYPE(g4x6_constraint_type), INTENT(IN), POINTER :: g4x6_constraint
1236 : INTEGER, INTENT(IN) :: ig4x6, iw
1237 :
1238 2 : IF (iw > 0) THEN
1239 2 : CPASSERT(ASSOCIATED(g4x6_constraint))
1240 2 : IF (g4x6_constraint%restraint%active) THEN
1241 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1242 1 : "G4X6| Number (restraint)", ig4x6
1243 : WRITE (UNIT=iw, FMT="(T2,A,T66,ES15.6)") &
1244 1 : "G4X6| Restraint constant k [a.u.]", g4x6_constraint%restraint%k0
1245 : ELSE
1246 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1247 1 : "G4X6| Number (constraint)", ig4x6
1248 : END IF
1249 : WRITE (UNIT=iw, FMT="(T2,A,T71,I10)") &
1250 2 : "G4X6| Atom index a", g4x6_constraint%a, &
1251 2 : "G4X6| Atom index b", g4x6_constraint%b, &
1252 2 : "G4X6| Atom index c", g4x6_constraint%c, &
1253 4 : "G4X6| Atom index d", g4x6_constraint%d
1254 : WRITE (UNIT=iw, FMT="(T2,A,T66,F15.8)") &
1255 2 : "G4X6| Distance (a,b) [Angstrom]", cp_unit_from_cp2k(g4x6_constraint%dab, "Angstrom"), &
1256 2 : "G4X6| Distance (a,c) [Angstrom]", cp_unit_from_cp2k(g4x6_constraint%dac, "Angstrom"), &
1257 2 : "G4X6| Distance (a,d) [Angstrom]", cp_unit_from_cp2k(g4x6_constraint%dad, "Angstrom"), &
1258 2 : "G4X6| Distance (b,c) [Angstrom]", cp_unit_from_cp2k(g4x6_constraint%dbc, "Angstrom"), &
1259 2 : "G4X6| Distance (b,d) [Angstrom]", cp_unit_from_cp2k(g4x6_constraint%dbd, "Angstrom"), &
1260 4 : "G4X6| Distance (c,d) [Angstrom]", cp_unit_from_cp2k(g4x6_constraint%dcd, "Angstrom")
1261 : END IF
1262 :
1263 2 : END SUBROUTINE write_g4x6_constraint
1264 :
1265 : ! **************************************************************************************************
1266 : !> \brief Write virtual site constraint information to output unit
1267 : !> \param vsite_constraint Data set of the vsite constraint
1268 : !> \param ivsite Virtual site constraint/restraint number (index)
1269 : !> \param iw Logical unit number of the output unit
1270 : !> \author Matthias Krack (01.12.2025)
1271 : ! **************************************************************************************************
1272 0 : SUBROUTINE write_vsite_constraint(vsite_constraint, ivsite, iw)
1273 :
1274 : TYPE(vsite_constraint_type), INTENT(IN), POINTER :: vsite_constraint
1275 : INTEGER, INTENT(IN) :: ivsite, iw
1276 :
1277 0 : IF (iw > 0) THEN
1278 0 : CPASSERT(ASSOCIATED(vsite_constraint))
1279 0 : IF (vsite_constraint%restraint%active) THEN
1280 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1281 0 : "VSITE| Number (restraint)", ivsite
1282 : WRITE (UNIT=iw, FMT="(T2,A,T66,ES15.6)") &
1283 0 : "VSITE| Restraint constant k [a.u.]", vsite_constraint%restraint%k0
1284 : ELSE
1285 : WRITE (UNIT=iw, FMT="(/,T2,A,T71,I10)") &
1286 0 : "VSITE| Number (constraint)", ivsite
1287 : END IF
1288 : WRITE (UNIT=iw, FMT="(T2,A,T71,I10)") &
1289 0 : "VSITE| Atom index of virtual site", vsite_constraint%a, &
1290 0 : "VSITE| Atom index b", vsite_constraint%b, &
1291 0 : "VSITE| Atom index c", vsite_constraint%c, &
1292 0 : "VSITE| Atom index d", vsite_constraint%d
1293 : WRITE (UNIT=iw, FMT="(T2,A,T66,F15.8)") &
1294 0 : "VSITE| Distance (b,c) [Angstrom]", cp_unit_from_cp2k(vsite_constraint%wbc, "Angstrom"), &
1295 0 : "VSITE| Distance (d,c) [Angstrom]", cp_unit_from_cp2k(vsite_constraint%wdc, "Angstrom")
1296 : END IF
1297 :
1298 0 : END SUBROUTINE write_vsite_constraint
1299 :
1300 0 : END MODULE molecule_kind_types
|
