Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Define all structures types related to force_fields
10 : !> \par History
11 : !> 10.2008 Teodoro Laino [tlaino] - University of Zurich
12 : !> added native support for AMBER forcefield
13 : !> 10.2014 Moved kind types into force_field_kind_types.F [Ole Schuett]
14 : !> \author MK (29.08.2003)
15 : ! **************************************************************************************************
16 : MODULE force_field_types
17 :
18 : USE damping_dipole_types, ONLY: damping_info_type
19 : USE force_field_kind_types, ONLY: legendre_data_type
20 : USE kinds, ONLY: default_path_length,&
21 : default_string_length,&
22 : dp
23 : USE pair_potential_types, ONLY: pair_potential_p_release,&
24 : pair_potential_p_type
25 : USE shell_potential_types, ONLY: shell_p_release,&
26 : shell_p_type
27 : #include "./base/base_uses.f90"
28 :
29 : IMPLICIT NONE
30 :
31 : PRIVATE
32 :
33 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'force_field_types'
34 :
35 : ! *** Define the derived structure types ***
36 :
37 : ! **************************************************************************************************
38 : TYPE input_info_type
39 : CHARACTER(LEN=default_string_length), POINTER :: charge_atm(:) => NULL()
40 : REAL(KIND=dp), POINTER :: charge(:) => NULL()
41 : CHARACTER(LEN=default_string_length), POINTER :: apol_atm(:) => NULL()
42 : REAL(KIND=dp), POINTER :: apol(:) => NULL()
43 : CHARACTER(LEN=default_string_length), POINTER :: cpol_atm(:) => NULL()
44 : REAL(KIND=dp), POINTER :: cpol(:) => NULL()
45 : INTEGER, POINTER :: bond_kind(:) => NULL()
46 : CHARACTER(LEN=default_string_length), POINTER :: bond_a(:) => NULL()
47 : CHARACTER(LEN=default_string_length), POINTER :: bond_b(:) => NULL()
48 : REAL(KIND=dp), POINTER :: bond_k(:, :) => NULL()
49 : REAL(KIND=dp), POINTER :: bond_r0(:) => NULL()
50 : REAL(KIND=dp), POINTER :: bond_cs(:) => NULL()
51 : INTEGER, POINTER :: bend_kind(:) => NULL()
52 : CHARACTER(LEN=default_string_length), POINTER :: bend_a(:) => NULL()
53 : CHARACTER(LEN=default_string_length), POINTER :: bend_b(:) => NULL()
54 : CHARACTER(LEN=default_string_length), POINTER :: bend_c(:) => NULL()
55 : REAL(KIND=dp), POINTER :: bend_k(:) => NULL()
56 : REAL(KIND=dp), POINTER :: bend_theta0(:) => NULL()
57 : REAL(KIND=dp), POINTER :: bend_cb(:) => NULL()
58 : REAL(KIND=dp), POINTER, DIMENSION(:) :: bend_r012 => NULL(), &
59 : bend_r032 => NULL(), &
60 : bend_kbs12 => NULL(), &
61 : bend_kbs32 => NULL(), &
62 : bend_kss => NULL()
63 : TYPE(legendre_data_type), POINTER, DIMENSION(:):: bend_legendre => NULL()
64 : INTEGER, POINTER :: ub_kind(:) => NULL()
65 : CHARACTER(LEN=default_string_length), POINTER :: ub_a(:) => NULL()
66 : CHARACTER(LEN=default_string_length), POINTER :: ub_b(:) => NULL()
67 : CHARACTER(LEN=default_string_length), POINTER :: ub_c(:) => NULL()
68 : REAL(KIND=dp), POINTER :: ub_k(:, :) => NULL()
69 : REAL(KIND=dp), POINTER :: ub_r0(:) => NULL()
70 : INTEGER, POINTER :: torsion_kind(:) => NULL()
71 : CHARACTER(LEN=default_string_length), POINTER :: torsion_a(:) => NULL()
72 : CHARACTER(LEN=default_string_length), POINTER :: torsion_b(:) => NULL()
73 : CHARACTER(LEN=default_string_length), POINTER :: torsion_c(:) => NULL()
74 : CHARACTER(LEN=default_string_length), POINTER :: torsion_d(:) => NULL()
75 : REAL(KIND=dp), POINTER :: torsion_k(:) => NULL()
76 : INTEGER, POINTER :: torsion_m(:) => NULL()
77 : REAL(KIND=dp), POINTER :: torsion_phi0(:) => NULL()
78 : INTEGER, POINTER :: impr_kind(:) => NULL()
79 : CHARACTER(LEN=default_string_length), POINTER :: impr_a(:) => NULL()
80 : CHARACTER(LEN=default_string_length), POINTER :: impr_b(:) => NULL()
81 : CHARACTER(LEN=default_string_length), POINTER :: impr_c(:) => NULL()
82 : CHARACTER(LEN=default_string_length), POINTER :: impr_d(:) => NULL()
83 : REAL(KIND=dp), POINTER :: impr_k(:) => NULL()
84 : REAL(KIND=dp), POINTER :: impr_phi0(:) => NULL()
85 : INTEGER, POINTER :: opbend_kind(:) => NULL()
86 : CHARACTER(LEN=default_string_length), POINTER :: opbend_a(:) => NULL()
87 : CHARACTER(LEN=default_string_length), POINTER :: opbend_b(:) => NULL()
88 : CHARACTER(LEN=default_string_length), POINTER :: opbend_c(:) => NULL()
89 : CHARACTER(LEN=default_string_length), POINTER :: opbend_d(:) => NULL()
90 : REAL(KIND=dp), POINTER :: opbend_k(:) => NULL()
91 : REAL(KIND=dp), POINTER :: opbend_phi0(:) => NULL()
92 : TYPE(pair_potential_p_type), POINTER :: nonbonded => NULL()
93 : TYPE(pair_potential_p_type), POINTER :: nonbonded14 => NULL()
94 : TYPE(shell_p_type), DIMENSION(:), POINTER :: shell_list => NULL()
95 : TYPE(damping_info_type), DIMENSION(:), POINTER :: damping_list => NULL()
96 : END TYPE input_info_type
97 :
98 : ! **************************************************************************************************
99 : TYPE charmm_info_type
100 : CHARACTER(LEN=default_string_length), POINTER :: bond_a(:) => NULL()
101 : CHARACTER(LEN=default_string_length), POINTER :: bond_b(:) => NULL()
102 : REAL(KIND=dp), POINTER :: bond_k(:) => NULL()
103 : REAL(KIND=dp), POINTER :: bond_r0(:) => NULL()
104 : CHARACTER(LEN=default_string_length), POINTER :: bend_a(:) => NULL()
105 : CHARACTER(LEN=default_string_length), POINTER :: bend_b(:) => NULL()
106 : CHARACTER(LEN=default_string_length), POINTER :: bend_c(:) => NULL()
107 : REAL(KIND=dp), POINTER :: bend_k(:) => NULL()
108 : REAL(KIND=dp), POINTER :: bend_theta0(:) => NULL()
109 : CHARACTER(LEN=default_string_length), POINTER :: ub_a(:) => NULL()
110 : CHARACTER(LEN=default_string_length), POINTER :: ub_b(:) => NULL()
111 : CHARACTER(LEN=default_string_length), POINTER :: ub_c(:) => NULL()
112 : REAL(KIND=dp), POINTER :: ub_k(:) => NULL()
113 : REAL(KIND=dp), POINTER :: ub_r0(:) => NULL()
114 : CHARACTER(LEN=default_string_length), POINTER :: torsion_a(:) => NULL()
115 : CHARACTER(LEN=default_string_length), POINTER :: torsion_b(:) => NULL()
116 : CHARACTER(LEN=default_string_length), POINTER :: torsion_c(:) => NULL()
117 : CHARACTER(LEN=default_string_length), POINTER :: torsion_d(:) => NULL()
118 : REAL(KIND=dp), POINTER :: torsion_k(:) => NULL()
119 : INTEGER, POINTER :: torsion_m(:) => NULL()
120 : REAL(KIND=dp), POINTER :: torsion_phi0(:) => NULL()
121 : CHARACTER(LEN=default_string_length), POINTER :: impr_a(:) => NULL()
122 : CHARACTER(LEN=default_string_length), POINTER :: impr_b(:) => NULL()
123 : CHARACTER(LEN=default_string_length), POINTER :: impr_c(:) => NULL()
124 : CHARACTER(LEN=default_string_length), POINTER :: impr_d(:) => NULL()
125 : REAL(KIND=dp), POINTER :: impr_k(:) => NULL()
126 : REAL(KIND=dp), POINTER :: impr_phi0(:) => NULL()
127 : CHARACTER(LEN=default_string_length), POINTER :: nonbond_a(:) => NULL()
128 : REAL(KIND=dp), POINTER :: nonbond_eps(:) => NULL()
129 : REAL(KIND=dp), POINTER :: nonbond_rmin2(:) => NULL()
130 : CHARACTER(LEN=default_string_length), POINTER :: nonbond_a_14(:) => NULL()
131 : REAL(KIND=dp), POINTER :: nonbond_eps_14(:) => NULL()
132 : REAL(KIND=dp), POINTER :: nonbond_rmin2_14(:) => NULL()
133 : END TYPE charmm_info_type
134 :
135 : ! **************************************************************************************************
136 : TYPE amber_info_type
137 : CHARACTER(LEN=default_string_length), POINTER :: bond_a(:) => NULL()
138 : CHARACTER(LEN=default_string_length), POINTER :: bond_b(:) => NULL()
139 : REAL(KIND=dp), POINTER :: bond_k(:) => NULL()
140 : REAL(KIND=dp), POINTER :: bond_r0(:) => NULL()
141 : CHARACTER(LEN=default_string_length), POINTER :: bend_a(:) => NULL()
142 : CHARACTER(LEN=default_string_length), POINTER :: bend_b(:) => NULL()
143 : CHARACTER(LEN=default_string_length), POINTER :: bend_c(:) => NULL()
144 : REAL(KIND=dp), POINTER :: bend_k(:) => NULL()
145 : REAL(KIND=dp), POINTER :: bend_theta0(:) => NULL()
146 : CHARACTER(LEN=default_string_length), POINTER :: torsion_a(:) => NULL()
147 : CHARACTER(LEN=default_string_length), POINTER :: torsion_b(:) => NULL()
148 : CHARACTER(LEN=default_string_length), POINTER :: torsion_c(:) => NULL()
149 : CHARACTER(LEN=default_string_length), POINTER :: torsion_d(:) => NULL()
150 : REAL(KIND=dp), POINTER :: torsion_k(:) => NULL()
151 : INTEGER, POINTER :: torsion_m(:) => NULL()
152 : REAL(KIND=dp), POINTER :: torsion_phi0(:) => NULL()
153 : CHARACTER(LEN=default_string_length), POINTER :: nonbond_a(:) => NULL()
154 : REAL(KIND=dp), POINTER :: nonbond_eps(:) => NULL()
155 : REAL(KIND=dp), POINTER :: nonbond_rmin2(:) => NULL()
156 : INTEGER, POINTER :: raw_torsion_id(:, :) => NULL()
157 : REAL(KIND=dp), POINTER :: raw_torsion_k(:) => NULL()
158 : REAL(KIND=dp), POINTER :: raw_torsion_m(:) => NULL()
159 : REAL(KIND=dp), POINTER :: raw_torsion_phi0(:) => NULL()
160 : END TYPE amber_info_type
161 :
162 : ! **************************************************************************************************
163 : TYPE gromos_info_type
164 : INTEGER :: ff_gromos_type = -1
165 : REAL(KIND=dp), POINTER :: solvent_k(:) => NULL()
166 : REAL(KIND=dp), POINTER :: solvent_r0(:) => NULL()
167 : REAL(KIND=dp), POINTER :: bond_k(:) => NULL()
168 : REAL(KIND=dp), POINTER :: bond_r0(:) => NULL()
169 : REAL(KIND=dp), POINTER :: bend_k(:) => NULL()
170 : REAL(KIND=dp), POINTER :: bend_theta0(:) => NULL()
171 : REAL(KIND=dp), POINTER :: torsion_k(:) => NULL()
172 : INTEGER, POINTER :: torsion_m(:) => NULL()
173 : REAL(KIND=dp), POINTER :: torsion_phi0(:) => NULL()
174 : REAL(KIND=dp), POINTER :: impr_k(:) => NULL()
175 : REAL(KIND=dp), POINTER :: impr_phi0(:) => NULL()
176 : CHARACTER(LEN=default_string_length), POINTER :: nonbond_a(:) => NULL()
177 : REAL(KIND=dp), POINTER :: nonbond_c6(:, :) => NULL()
178 : REAL(KIND=dp), POINTER :: nonbond_c12(:, :) => NULL()
179 : CHARACTER(LEN=default_string_length), POINTER :: nonbond_a_14(:) => NULL()
180 : REAL(KIND=dp), POINTER :: nonbond_c6_14(:, :) => NULL()
181 : REAL(KIND=dp), POINTER :: nonbond_c12_14(:, :) => NULL()
182 : END TYPE gromos_info_type
183 :
184 : ! **************************************************************************************************
185 : TYPE force_field_type
186 : LOGICAL :: shift_cutoff = .FALSE., &
187 : do_nonbonded = .FALSE., &
188 : do_electrostatics = .FALSE., &
189 : electrostatics = .FALSE., &
190 : multiple_potential = .FALSE., &
191 : ignore_missing_critical = .FALSE.
192 : INTEGER :: ff_type = -1
193 : REAL(KIND=dp) :: rcut_nb = 0.0_dp
194 : REAL(KIND=dp) :: ei_scale14 = 0.0_dp
195 : REAL(KIND=dp) :: vdw_scale14 = 0.0_dp
196 : REAL(KIND=dp) :: eps_spline = 0.0_dp, &
197 : max_energy = 0.0_dp, &
198 : emax_spline = 0.0_dp, &
199 : rlow_nb = 0.0_dp
200 : INTEGER :: npoints = -1
201 : CHARACTER(LEN=default_path_length) :: ff_file_name = ""
202 : TYPE(input_info_type), POINTER :: inp_info => NULL()
203 : TYPE(charmm_info_type), POINTER :: chm_info => NULL()
204 : TYPE(gromos_info_type), POINTER :: gro_info => NULL()
205 : TYPE(amber_info_type), POINTER :: amb_info => NULL()
206 : END TYPE force_field_type
207 :
208 : ! *** Public subroutines ***
209 :
210 : PUBLIC :: init_ff_type, &
211 : deallocate_ff_type, &
212 : init_inp_info, &
213 : deallocate_inp_info
214 :
215 : ! *** Public data types ***
216 :
217 : PUBLIC :: charmm_info_type, &
218 : amber_info_type, &
219 : gromos_info_type, &
220 : input_info_type, &
221 : force_field_type
222 :
223 : CONTAINS
224 :
225 : ! **************************************************************************************************
226 : !> \brief 1. Just NULLIFY and zero all the stuff
227 : !> \param ff_type ...
228 : !> \author ikuo
229 : ! **************************************************************************************************
230 2639 : SUBROUTINE init_ff_type(ff_type)
231 : TYPE(force_field_type), INTENT(INOUT) :: ff_type
232 :
233 : !-----------------------------------------------------------------------------
234 : ! 1. Initialize
235 : !-----------------------------------------------------------------------------
236 :
237 2639 : NULLIFY (ff_type%inp_info, ff_type%chm_info, ff_type%amb_info, ff_type%gro_info)
238 2639 : ALLOCATE (ff_type%inp_info)
239 2639 : ALLOCATE (ff_type%chm_info)
240 2639 : ALLOCATE (ff_type%gro_info)
241 2639 : ALLOCATE (ff_type%amb_info)
242 :
243 : !-----------------------------------------------------------------------------
244 : ! 2. Initialize and Nullify things in ff_type%inp_info
245 : !-----------------------------------------------------------------------------
246 2639 : CALL init_inp_info(ff_type%inp_info)
247 :
248 : !-----------------------------------------------------------------------------
249 : ! 3. Initialize and Nullify things in ff_type%chm_info
250 : !-----------------------------------------------------------------------------
251 2639 : CALL init_chm_info(ff_type%chm_info)
252 :
253 : !-----------------------------------------------------------------------------
254 : ! 4. Initialize and Nullify things in ff_type%gro_info
255 : !-----------------------------------------------------------------------------
256 2639 : CALL init_gromos_info(ff_type%gro_info)
257 :
258 : !-----------------------------------------------------------------------------
259 : ! 5. Initialize and Nullify things in ff_type%amb_info
260 : !-----------------------------------------------------------------------------
261 2639 : CALL init_amber_info(ff_type%amb_info)
262 :
263 2639 : END SUBROUTINE init_ff_type
264 :
265 : ! **************************************************************************************************
266 : !> \brief Specific function to initialize the gro_info
267 : !> \param gro_info ...
268 : !> \author ikuo
269 : ! **************************************************************************************************
270 2639 : SUBROUTINE init_gromos_info(gro_info)
271 : TYPE(gromos_info_type), POINTER :: gro_info
272 :
273 2639 : NULLIFY (gro_info%solvent_k)
274 2639 : NULLIFY (gro_info%solvent_r0)
275 2639 : NULLIFY (gro_info%bond_k)
276 2639 : NULLIFY (gro_info%bond_r0)
277 2639 : NULLIFY (gro_info%bend_k)
278 2639 : NULLIFY (gro_info%bend_theta0)
279 2639 : NULLIFY (gro_info%torsion_k)
280 2639 : NULLIFY (gro_info%torsion_m)
281 2639 : NULLIFY (gro_info%torsion_phi0)
282 2639 : NULLIFY (gro_info%impr_k)
283 2639 : NULLIFY (gro_info%impr_phi0)
284 2639 : NULLIFY (gro_info%nonbond_a)
285 2639 : NULLIFY (gro_info%nonbond_c6)
286 2639 : NULLIFY (gro_info%nonbond_c12)
287 2639 : NULLIFY (gro_info%nonbond_a_14)
288 2639 : NULLIFY (gro_info%nonbond_c6_14)
289 2639 : NULLIFY (gro_info%nonbond_c12_14)
290 :
291 2639 : END SUBROUTINE init_gromos_info
292 :
293 : ! **************************************************************************************************
294 : !> \brief Specific function to initialize the chm_info
295 : !> \param chm_info ...
296 : !> \par History
297 : !> none
298 : !> \author teo
299 : ! **************************************************************************************************
300 2639 : SUBROUTINE init_chm_info(chm_info)
301 : TYPE(charmm_info_type), POINTER :: chm_info
302 :
303 2639 : NULLIFY (chm_info%bond_a)
304 2639 : NULLIFY (chm_info%bond_b)
305 2639 : NULLIFY (chm_info%bond_k)
306 2639 : NULLIFY (chm_info%bond_r0)
307 2639 : NULLIFY (chm_info%bend_a)
308 2639 : NULLIFY (chm_info%bend_b)
309 2639 : NULLIFY (chm_info%bend_c)
310 2639 : NULLIFY (chm_info%bend_k)
311 2639 : NULLIFY (chm_info%bend_theta0)
312 2639 : NULLIFY (chm_info%ub_a)
313 2639 : NULLIFY (chm_info%ub_b)
314 2639 : NULLIFY (chm_info%ub_c)
315 2639 : NULLIFY (chm_info%ub_k)
316 2639 : NULLIFY (chm_info%ub_r0)
317 2639 : NULLIFY (chm_info%torsion_a)
318 2639 : NULLIFY (chm_info%torsion_b)
319 2639 : NULLIFY (chm_info%torsion_c)
320 2639 : NULLIFY (chm_info%torsion_d)
321 2639 : NULLIFY (chm_info%torsion_k)
322 2639 : NULLIFY (chm_info%torsion_m)
323 2639 : NULLIFY (chm_info%torsion_phi0)
324 2639 : NULLIFY (chm_info%impr_a)
325 2639 : NULLIFY (chm_info%impr_b)
326 2639 : NULLIFY (chm_info%impr_c)
327 2639 : NULLIFY (chm_info%impr_d)
328 2639 : NULLIFY (chm_info%impr_k)
329 2639 : NULLIFY (chm_info%impr_phi0)
330 2639 : NULLIFY (chm_info%nonbond_a)
331 2639 : NULLIFY (chm_info%nonbond_eps)
332 2639 : NULLIFY (chm_info%nonbond_rmin2)
333 2639 : NULLIFY (chm_info%nonbond_a_14)
334 2639 : NULLIFY (chm_info%nonbond_eps_14)
335 2639 : NULLIFY (chm_info%nonbond_rmin2_14)
336 :
337 2639 : END SUBROUTINE init_chm_info
338 :
339 : ! **************************************************************************************************
340 : !> \brief Specific function to initialize the chm_info
341 : !> \param amb_info ...
342 : !> \par History
343 : !> none
344 : !> \author teo
345 : ! **************************************************************************************************
346 2639 : SUBROUTINE init_amber_info(amb_info)
347 : TYPE(amber_info_type), POINTER :: amb_info
348 :
349 2639 : NULLIFY (amb_info%bond_a)
350 2639 : NULLIFY (amb_info%bond_b)
351 2639 : NULLIFY (amb_info%bond_k)
352 2639 : NULLIFY (amb_info%bond_r0)
353 2639 : NULLIFY (amb_info%bend_a)
354 2639 : NULLIFY (amb_info%bend_b)
355 2639 : NULLIFY (amb_info%bend_c)
356 2639 : NULLIFY (amb_info%bend_k)
357 2639 : NULLIFY (amb_info%bend_theta0)
358 2639 : NULLIFY (amb_info%torsion_a)
359 2639 : NULLIFY (amb_info%torsion_b)
360 2639 : NULLIFY (amb_info%torsion_c)
361 2639 : NULLIFY (amb_info%torsion_d)
362 2639 : NULLIFY (amb_info%torsion_k)
363 2639 : NULLIFY (amb_info%torsion_m)
364 2639 : NULLIFY (amb_info%torsion_phi0)
365 2639 : NULLIFY (amb_info%nonbond_a)
366 2639 : NULLIFY (amb_info%nonbond_eps)
367 2639 : NULLIFY (amb_info%nonbond_rmin2)
368 2639 : NULLIFY (amb_info%raw_torsion_id)
369 2639 : NULLIFY (amb_info%raw_torsion_k)
370 2639 : NULLIFY (amb_info%raw_torsion_m)
371 2639 : NULLIFY (amb_info%raw_torsion_phi0)
372 :
373 2639 : END SUBROUTINE init_amber_info
374 :
375 : ! **************************************************************************************************
376 : !> \brief Specific function to initialize the inp_info
377 : !> \param inp_info ...
378 : !> \par History
379 : !> none
380 : !> \author teo
381 : ! **************************************************************************************************
382 5672 : SUBROUTINE init_inp_info(inp_info)
383 : TYPE(input_info_type), POINTER :: inp_info
384 :
385 5672 : NULLIFY (inp_info%charge_atm)
386 5672 : NULLIFY (inp_info%charge)
387 5672 : NULLIFY (inp_info%apol_atm)
388 5672 : NULLIFY (inp_info%apol)
389 5672 : NULLIFY (inp_info%cpol_atm)
390 5672 : NULLIFY (inp_info%cpol)
391 5672 : NULLIFY (inp_info%bond_kind)
392 5672 : NULLIFY (inp_info%bond_a)
393 5672 : NULLIFY (inp_info%bond_b)
394 5672 : NULLIFY (inp_info%bond_k)
395 5672 : NULLIFY (inp_info%bond_r0)
396 5672 : NULLIFY (inp_info%bond_cs)
397 5672 : NULLIFY (inp_info%bend_kind)
398 5672 : NULLIFY (inp_info%bend_a)
399 5672 : NULLIFY (inp_info%bend_b)
400 5672 : NULLIFY (inp_info%bend_c)
401 5672 : NULLIFY (inp_info%bend_k)
402 5672 : NULLIFY (inp_info%bend_theta0)
403 5672 : NULLIFY (inp_info%bend_cb)
404 5672 : NULLIFY (inp_info%bend_r012)
405 5672 : NULLIFY (inp_info%bend_r032)
406 5672 : NULLIFY (inp_info%bend_kbs12)
407 5672 : NULLIFY (inp_info%bend_kbs32)
408 5672 : NULLIFY (inp_info%bend_kss)
409 5672 : NULLIFY (inp_info%bend_legendre)
410 5672 : NULLIFY (inp_info%ub_kind)
411 5672 : NULLIFY (inp_info%ub_a)
412 5672 : NULLIFY (inp_info%ub_b)
413 5672 : NULLIFY (inp_info%ub_c)
414 5672 : NULLIFY (inp_info%ub_k)
415 5672 : NULLIFY (inp_info%ub_r0)
416 5672 : NULLIFY (inp_info%torsion_kind)
417 5672 : NULLIFY (inp_info%torsion_a)
418 5672 : NULLIFY (inp_info%torsion_b)
419 5672 : NULLIFY (inp_info%torsion_c)
420 5672 : NULLIFY (inp_info%torsion_d)
421 5672 : NULLIFY (inp_info%torsion_k)
422 5672 : NULLIFY (inp_info%torsion_m)
423 5672 : NULLIFY (inp_info%torsion_phi0)
424 5672 : NULLIFY (inp_info%impr_kind)
425 5672 : NULLIFY (inp_info%impr_a)
426 5672 : NULLIFY (inp_info%impr_b)
427 5672 : NULLIFY (inp_info%impr_c)
428 5672 : NULLIFY (inp_info%impr_d)
429 5672 : NULLIFY (inp_info%impr_k)
430 5672 : NULLIFY (inp_info%impr_phi0)
431 5672 : NULLIFY (inp_info%opbend_kind)
432 5672 : NULLIFY (inp_info%opbend_a)
433 5672 : NULLIFY (inp_info%opbend_b)
434 5672 : NULLIFY (inp_info%opbend_c)
435 5672 : NULLIFY (inp_info%opbend_d)
436 5672 : NULLIFY (inp_info%opbend_k)
437 5672 : NULLIFY (inp_info%opbend_phi0)
438 5672 : NULLIFY (inp_info%nonbonded)
439 5672 : NULLIFY (inp_info%nonbonded14)
440 5672 : NULLIFY (inp_info%shell_list)
441 5672 : NULLIFY (inp_info%damping_list)
442 :
443 5672 : END SUBROUTINE init_inp_info
444 :
445 : ! **************************************************************************************************
446 : !> \brief 1. Just DEALLOCATE all the stuff
447 : !> \param ff_type ...
448 : ! **************************************************************************************************
449 2639 : SUBROUTINE deallocate_ff_type(ff_type)
450 : TYPE(force_field_type), INTENT(INOUT) :: ff_type
451 :
452 : !-----------------------------------------------------------------------------
453 : ! 1. DEALLOCATE things in ff_type%inp_info
454 : !-----------------------------------------------------------------------------
455 :
456 2639 : CALL deallocate_inp_info(ff_type%inp_info)
457 :
458 : !-----------------------------------------------------------------------------
459 : ! 2. DEALLOCATE things in ff_type%chm_info
460 : !-----------------------------------------------------------------------------
461 2639 : CALL deallocate_chm_info(ff_type%chm_info)
462 :
463 : !-----------------------------------------------------------------------------
464 : ! 3. DEALLOCATE things in ff_type%gro_info
465 : !-----------------------------------------------------------------------------
466 2639 : CALL deallocate_gromos_info(ff_type%gro_info)
467 :
468 : !-----------------------------------------------------------------------------
469 : ! 4. DEALLOCATE things in ff_type%amb_info
470 : !-----------------------------------------------------------------------------
471 2639 : CALL deallocate_amb_info(ff_type%amb_info)
472 :
473 : !-----------------------------------------------------------------------------
474 : ! 5. DEALLOCATE things in ff_type
475 : !-----------------------------------------------------------------------------
476 2639 : IF (ASSOCIATED(ff_type%inp_info)) THEN
477 2639 : DEALLOCATE (ff_type%inp_info)
478 : END IF
479 2639 : IF (ASSOCIATED(ff_type%chm_info)) THEN
480 2639 : DEALLOCATE (ff_type%chm_info)
481 : END IF
482 2639 : IF (ASSOCIATED(ff_type%gro_info)) THEN
483 2639 : DEALLOCATE (ff_type%gro_info)
484 : END IF
485 2639 : IF (ASSOCIATED(ff_type%amb_info)) THEN
486 2639 : DEALLOCATE (ff_type%amb_info)
487 : END IF
488 :
489 2639 : END SUBROUTINE deallocate_ff_type
490 :
491 : ! **************************************************************************************************
492 : !> \brief Specific function to deallocate the gro_info
493 : !> \param gro_info ...
494 : !> \author ikuo
495 : ! **************************************************************************************************
496 2639 : SUBROUTINE deallocate_gromos_info(gro_info)
497 : TYPE(gromos_info_type), POINTER :: gro_info
498 :
499 2639 : IF (ASSOCIATED(gro_info%solvent_k)) THEN
500 8 : DEALLOCATE (gro_info%solvent_k)
501 : END IF
502 2639 : IF (ASSOCIATED(gro_info%solvent_r0)) THEN
503 8 : DEALLOCATE (gro_info%solvent_r0)
504 : END IF
505 2639 : IF (ASSOCIATED(gro_info%bond_k)) THEN
506 12 : DEALLOCATE (gro_info%bond_k)
507 : END IF
508 2639 : IF (ASSOCIATED(gro_info%bond_r0)) THEN
509 12 : DEALLOCATE (gro_info%bond_r0)
510 : END IF
511 2639 : IF (ASSOCIATED(gro_info%bend_k)) THEN
512 12 : DEALLOCATE (gro_info%bend_k)
513 : END IF
514 2639 : IF (ASSOCIATED(gro_info%bend_theta0)) THEN
515 12 : DEALLOCATE (gro_info%bend_theta0)
516 : END IF
517 2639 : IF (ASSOCIATED(gro_info%torsion_k)) THEN
518 12 : DEALLOCATE (gro_info%torsion_k)
519 : END IF
520 2639 : IF (ASSOCIATED(gro_info%torsion_m)) THEN
521 12 : DEALLOCATE (gro_info%torsion_m)
522 : END IF
523 2639 : IF (ASSOCIATED(gro_info%torsion_phi0)) THEN
524 12 : DEALLOCATE (gro_info%torsion_phi0)
525 : END IF
526 2639 : IF (ASSOCIATED(gro_info%impr_k)) THEN
527 12 : DEALLOCATE (gro_info%impr_k)
528 : END IF
529 2639 : IF (ASSOCIATED(gro_info%impr_phi0)) THEN
530 12 : DEALLOCATE (gro_info%impr_phi0)
531 : END IF
532 2639 : IF (ASSOCIATED(gro_info%nonbond_a)) THEN
533 12 : DEALLOCATE (gro_info%nonbond_a)
534 : END IF
535 2639 : IF (ASSOCIATED(gro_info%nonbond_c6)) THEN
536 12 : DEALLOCATE (gro_info%nonbond_c6)
537 : END IF
538 2639 : IF (ASSOCIATED(gro_info%nonbond_c12)) THEN
539 12 : DEALLOCATE (gro_info%nonbond_c12)
540 : END IF
541 2639 : IF (ASSOCIATED(gro_info%nonbond_a_14)) THEN
542 12 : DEALLOCATE (gro_info%nonbond_a_14)
543 : END IF
544 2639 : IF (ASSOCIATED(gro_info%nonbond_c6_14)) THEN
545 12 : DEALLOCATE (gro_info%nonbond_c6_14)
546 : END IF
547 2639 : IF (ASSOCIATED(gro_info%nonbond_c12_14)) THEN
548 12 : DEALLOCATE (gro_info%nonbond_c12_14)
549 : END IF
550 :
551 2639 : END SUBROUTINE deallocate_gromos_info
552 :
553 : ! **************************************************************************************************
554 : !> \brief Specific function to deallocate the chm_info
555 : !> \param chm_info ...
556 : !> \par History
557 : !> none
558 : !> \author teo
559 : ! **************************************************************************************************
560 2639 : SUBROUTINE deallocate_chm_info(chm_info)
561 : TYPE(charmm_info_type), POINTER :: chm_info
562 :
563 2639 : IF (ASSOCIATED(chm_info%bond_a)) THEN
564 878 : DEALLOCATE (chm_info%bond_a)
565 : END IF
566 2639 : IF (ASSOCIATED(chm_info%bond_b)) THEN
567 878 : DEALLOCATE (chm_info%bond_b)
568 : END IF
569 2639 : IF (ASSOCIATED(chm_info%bond_k)) THEN
570 878 : DEALLOCATE (chm_info%bond_k)
571 : END IF
572 2639 : IF (ASSOCIATED(chm_info%bond_r0)) THEN
573 878 : DEALLOCATE (chm_info%bond_r0)
574 : END IF
575 2639 : IF (ASSOCIATED(chm_info%bend_a)) THEN
576 816 : DEALLOCATE (chm_info%bend_a)
577 : END IF
578 2639 : IF (ASSOCIATED(chm_info%bend_b)) THEN
579 816 : DEALLOCATE (chm_info%bend_b)
580 : END IF
581 2639 : IF (ASSOCIATED(chm_info%bend_c)) THEN
582 816 : DEALLOCATE (chm_info%bend_c)
583 : END IF
584 2639 : IF (ASSOCIATED(chm_info%bend_k)) THEN
585 816 : DEALLOCATE (chm_info%bend_k)
586 : END IF
587 2639 : IF (ASSOCIATED(chm_info%bend_theta0)) THEN
588 816 : DEALLOCATE (chm_info%bend_theta0)
589 : END IF
590 2639 : IF (ASSOCIATED(chm_info%ub_a)) THEN
591 154 : DEALLOCATE (chm_info%ub_a)
592 : END IF
593 2639 : IF (ASSOCIATED(chm_info%ub_b)) THEN
594 154 : DEALLOCATE (chm_info%ub_b)
595 : END IF
596 2639 : IF (ASSOCIATED(chm_info%ub_c)) THEN
597 154 : DEALLOCATE (chm_info%ub_c)
598 : END IF
599 2639 : IF (ASSOCIATED(chm_info%ub_k)) THEN
600 154 : DEALLOCATE (chm_info%ub_k)
601 : END IF
602 2639 : IF (ASSOCIATED(chm_info%ub_r0)) THEN
603 154 : DEALLOCATE (chm_info%ub_r0)
604 : END IF
605 2639 : IF (ASSOCIATED(chm_info%torsion_a)) THEN
606 356 : DEALLOCATE (chm_info%torsion_a)
607 : END IF
608 2639 : IF (ASSOCIATED(chm_info%torsion_b)) THEN
609 356 : DEALLOCATE (chm_info%torsion_b)
610 : END IF
611 2639 : IF (ASSOCIATED(chm_info%torsion_c)) THEN
612 356 : DEALLOCATE (chm_info%torsion_c)
613 : END IF
614 2639 : IF (ASSOCIATED(chm_info%torsion_d)) THEN
615 356 : DEALLOCATE (chm_info%torsion_d)
616 : END IF
617 2639 : IF (ASSOCIATED(chm_info%torsion_k)) THEN
618 356 : DEALLOCATE (chm_info%torsion_k)
619 : END IF
620 2639 : IF (ASSOCIATED(chm_info%torsion_m)) THEN
621 356 : DEALLOCATE (chm_info%torsion_m)
622 : END IF
623 2639 : IF (ASSOCIATED(chm_info%torsion_phi0)) THEN
624 356 : DEALLOCATE (chm_info%torsion_phi0)
625 : END IF
626 2639 : IF (ASSOCIATED(chm_info%impr_a)) THEN
627 124 : DEALLOCATE (chm_info%impr_a)
628 : END IF
629 2639 : IF (ASSOCIATED(chm_info%impr_b)) THEN
630 124 : DEALLOCATE (chm_info%impr_b)
631 : END IF
632 2639 : IF (ASSOCIATED(chm_info%impr_c)) THEN
633 124 : DEALLOCATE (chm_info%impr_c)
634 : END IF
635 2639 : IF (ASSOCIATED(chm_info%impr_d)) THEN
636 124 : DEALLOCATE (chm_info%impr_d)
637 : END IF
638 2639 : IF (ASSOCIATED(chm_info%impr_k)) THEN
639 124 : DEALLOCATE (chm_info%impr_k)
640 : END IF
641 2639 : IF (ASSOCIATED(chm_info%impr_phi0)) THEN
642 124 : DEALLOCATE (chm_info%impr_phi0)
643 : END IF
644 2639 : IF (ASSOCIATED(chm_info%nonbond_a)) THEN
645 878 : DEALLOCATE (chm_info%nonbond_a)
646 : END IF
647 2639 : IF (ASSOCIATED(chm_info%nonbond_eps)) THEN
648 878 : DEALLOCATE (chm_info%nonbond_eps)
649 : END IF
650 2639 : IF (ASSOCIATED(chm_info%nonbond_rmin2)) THEN
651 878 : DEALLOCATE (chm_info%nonbond_rmin2)
652 : END IF
653 2639 : IF (ASSOCIATED(chm_info%nonbond_a_14)) THEN
654 166 : DEALLOCATE (chm_info%nonbond_a_14)
655 : END IF
656 2639 : IF (ASSOCIATED(chm_info%nonbond_eps_14)) THEN
657 166 : DEALLOCATE (chm_info%nonbond_eps_14)
658 : END IF
659 2639 : IF (ASSOCIATED(chm_info%nonbond_rmin2_14)) THEN
660 166 : DEALLOCATE (chm_info%nonbond_rmin2_14)
661 : END IF
662 :
663 2639 : END SUBROUTINE deallocate_chm_info
664 :
665 : ! **************************************************************************************************
666 : !> \brief Specific function to deallocate the chm_info
667 : !> \param amb_info ...
668 : !> \par History
669 : !> none
670 : !> \author Teodoro Laino [tlaino] - University of Zurich 10.2008
671 : ! **************************************************************************************************
672 2639 : SUBROUTINE deallocate_amb_info(amb_info)
673 : TYPE(amber_info_type), POINTER :: amb_info
674 :
675 2639 : IF (ASSOCIATED(amb_info%bond_a)) THEN
676 14 : DEALLOCATE (amb_info%bond_a)
677 : END IF
678 2639 : IF (ASSOCIATED(amb_info%bond_b)) THEN
679 14 : DEALLOCATE (amb_info%bond_b)
680 : END IF
681 2639 : IF (ASSOCIATED(amb_info%bond_k)) THEN
682 14 : DEALLOCATE (amb_info%bond_k)
683 : END IF
684 2639 : IF (ASSOCIATED(amb_info%bond_r0)) THEN
685 14 : DEALLOCATE (amb_info%bond_r0)
686 : END IF
687 2639 : IF (ASSOCIATED(amb_info%bend_a)) THEN
688 14 : DEALLOCATE (amb_info%bend_a)
689 : END IF
690 2639 : IF (ASSOCIATED(amb_info%bend_b)) THEN
691 14 : DEALLOCATE (amb_info%bend_b)
692 : END IF
693 2639 : IF (ASSOCIATED(amb_info%bend_c)) THEN
694 14 : DEALLOCATE (amb_info%bend_c)
695 : END IF
696 2639 : IF (ASSOCIATED(amb_info%bend_k)) THEN
697 14 : DEALLOCATE (amb_info%bend_k)
698 : END IF
699 2639 : IF (ASSOCIATED(amb_info%bend_theta0)) THEN
700 14 : DEALLOCATE (amb_info%bend_theta0)
701 : END IF
702 2639 : IF (ASSOCIATED(amb_info%torsion_a)) THEN
703 14 : DEALLOCATE (amb_info%torsion_a)
704 : END IF
705 2639 : IF (ASSOCIATED(amb_info%torsion_b)) THEN
706 14 : DEALLOCATE (amb_info%torsion_b)
707 : END IF
708 2639 : IF (ASSOCIATED(amb_info%torsion_c)) THEN
709 14 : DEALLOCATE (amb_info%torsion_c)
710 : END IF
711 2639 : IF (ASSOCIATED(amb_info%torsion_d)) THEN
712 14 : DEALLOCATE (amb_info%torsion_d)
713 : END IF
714 2639 : IF (ASSOCIATED(amb_info%torsion_k)) THEN
715 14 : DEALLOCATE (amb_info%torsion_k)
716 : END IF
717 2639 : IF (ASSOCIATED(amb_info%torsion_m)) THEN
718 14 : DEALLOCATE (amb_info%torsion_m)
719 : END IF
720 2639 : IF (ASSOCIATED(amb_info%torsion_phi0)) THEN
721 14 : DEALLOCATE (amb_info%torsion_phi0)
722 : END IF
723 2639 : IF (ASSOCIATED(amb_info%nonbond_a)) THEN
724 14 : DEALLOCATE (amb_info%nonbond_a)
725 : END IF
726 2639 : IF (ASSOCIATED(amb_info%nonbond_eps)) THEN
727 14 : DEALLOCATE (amb_info%nonbond_eps)
728 : END IF
729 2639 : IF (ASSOCIATED(amb_info%nonbond_rmin2)) THEN
730 14 : DEALLOCATE (amb_info%nonbond_rmin2)
731 : END IF
732 2639 : IF (ASSOCIATED(amb_info%raw_torsion_id)) THEN
733 12 : DEALLOCATE (amb_info%raw_torsion_id)
734 : END IF
735 2639 : IF (ASSOCIATED(amb_info%raw_torsion_k)) THEN
736 12 : DEALLOCATE (amb_info%raw_torsion_k)
737 : END IF
738 2639 : IF (ASSOCIATED(amb_info%raw_torsion_m)) THEN
739 12 : DEALLOCATE (amb_info%raw_torsion_m)
740 : END IF
741 2639 : IF (ASSOCIATED(amb_info%raw_torsion_phi0)) THEN
742 12 : DEALLOCATE (amb_info%raw_torsion_phi0)
743 : END IF
744 :
745 2639 : END SUBROUTINE deallocate_amb_info
746 :
747 : ! **************************************************************************************************
748 : !> \brief Specific function to deallocate the inp_info
749 : !> \param inp_info ...
750 : !> \par History
751 : !> none
752 : !> \author teo
753 : ! **************************************************************************************************
754 5672 : SUBROUTINE deallocate_inp_info(inp_info)
755 : TYPE(input_info_type), POINTER :: inp_info
756 :
757 : INTEGER :: i
758 :
759 5672 : IF (ASSOCIATED(inp_info%charge_atm)) THEN
760 2079 : DEALLOCATE (inp_info%charge_atm)
761 : END IF
762 5672 : IF (ASSOCIATED(inp_info%charge)) THEN
763 2079 : DEALLOCATE (inp_info%charge)
764 : END IF
765 5672 : IF (ASSOCIATED(inp_info%apol_atm)) THEN
766 34 : DEALLOCATE (inp_info%apol_atm)
767 : END IF
768 5672 : IF (ASSOCIATED(inp_info%apol)) THEN
769 34 : DEALLOCATE (inp_info%apol)
770 : END IF
771 5672 : IF (ASSOCIATED(inp_info%cpol_atm)) THEN
772 0 : DEALLOCATE (inp_info%cpol_atm)
773 : END IF
774 5672 : IF (ASSOCIATED(inp_info%cpol)) THEN
775 0 : DEALLOCATE (inp_info%cpol)
776 : END IF
777 5672 : IF (ASSOCIATED(inp_info%bond_kind)) THEN
778 975 : DEALLOCATE (inp_info%bond_kind)
779 : END IF
780 5672 : IF (ASSOCIATED(inp_info%bond_a)) THEN
781 975 : DEALLOCATE (inp_info%bond_a)
782 : END IF
783 5672 : IF (ASSOCIATED(inp_info%bond_b)) THEN
784 975 : DEALLOCATE (inp_info%bond_b)
785 : END IF
786 5672 : IF (ASSOCIATED(inp_info%bond_k)) THEN
787 975 : DEALLOCATE (inp_info%bond_k)
788 : END IF
789 5672 : IF (ASSOCIATED(inp_info%bond_r0)) THEN
790 975 : DEALLOCATE (inp_info%bond_r0)
791 : END IF
792 5672 : IF (ASSOCIATED(inp_info%bond_cs)) THEN
793 975 : DEALLOCATE (inp_info%bond_cs)
794 : END IF
795 5672 : IF (ASSOCIATED(inp_info%bend_kind)) THEN
796 939 : DEALLOCATE (inp_info%bend_kind)
797 : END IF
798 5672 : IF (ASSOCIATED(inp_info%bend_a)) THEN
799 939 : DEALLOCATE (inp_info%bend_a)
800 : END IF
801 5672 : IF (ASSOCIATED(inp_info%bend_b)) THEN
802 939 : DEALLOCATE (inp_info%bend_b)
803 : END IF
804 5672 : IF (ASSOCIATED(inp_info%bend_c)) THEN
805 939 : DEALLOCATE (inp_info%bend_c)
806 : END IF
807 5672 : IF (ASSOCIATED(inp_info%bend_k)) THEN
808 939 : DEALLOCATE (inp_info%bend_k)
809 : END IF
810 5672 : IF (ASSOCIATED(inp_info%bend_theta0)) THEN
811 939 : DEALLOCATE (inp_info%bend_theta0)
812 : END IF
813 5672 : IF (ASSOCIATED(inp_info%bend_legendre)) THEN
814 3058 : DO i = 1, SIZE(inp_info%bend_legendre)
815 3058 : IF (ASSOCIATED(inp_info%bend_legendre(i)%coeffs)) THEN
816 2119 : DEALLOCATE (inp_info%bend_legendre(i)%coeffs)
817 2119 : NULLIFY (inp_info%bend_legendre(i)%coeffs)
818 : END IF
819 : END DO
820 939 : DEALLOCATE (inp_info%bend_legendre)
821 939 : NULLIFY (inp_info%bend_legendre)
822 : END IF
823 5672 : IF (ASSOCIATED(inp_info%bend_cb)) THEN
824 939 : DEALLOCATE (inp_info%bend_cb)
825 : END IF
826 5672 : IF (ASSOCIATED(inp_info%bend_r012)) THEN
827 939 : DEALLOCATE (inp_info%bend_r012)
828 : END IF
829 5672 : IF (ASSOCIATED(inp_info%bend_r032)) THEN
830 939 : DEALLOCATE (inp_info%bend_r032)
831 : END IF
832 5672 : IF (ASSOCIATED(inp_info%bend_kbs12)) THEN
833 939 : DEALLOCATE (inp_info%bend_kbs12)
834 : END IF
835 5672 : IF (ASSOCIATED(inp_info%bend_kbs32)) THEN
836 939 : DEALLOCATE (inp_info%bend_kbs32)
837 : END IF
838 5672 : IF (ASSOCIATED(inp_info%bend_kss)) THEN
839 939 : DEALLOCATE (inp_info%bend_kss)
840 : END IF
841 5672 : IF (ASSOCIATED(inp_info%ub_kind)) THEN
842 939 : DEALLOCATE (inp_info%ub_kind)
843 : END IF
844 5672 : IF (ASSOCIATED(inp_info%ub_a)) THEN
845 939 : DEALLOCATE (inp_info%ub_a)
846 : END IF
847 5672 : IF (ASSOCIATED(inp_info%ub_b)) THEN
848 939 : DEALLOCATE (inp_info%ub_b)
849 : END IF
850 5672 : IF (ASSOCIATED(inp_info%ub_c)) THEN
851 939 : DEALLOCATE (inp_info%ub_c)
852 : END IF
853 5672 : IF (ASSOCIATED(inp_info%ub_k)) THEN
854 939 : DEALLOCATE (inp_info%ub_k)
855 : END IF
856 5672 : IF (ASSOCIATED(inp_info%ub_r0)) THEN
857 939 : DEALLOCATE (inp_info%ub_r0)
858 : END IF
859 5672 : IF (ASSOCIATED(inp_info%torsion_kind)) THEN
860 6 : DEALLOCATE (inp_info%torsion_kind)
861 : END IF
862 5672 : IF (ASSOCIATED(inp_info%torsion_a)) THEN
863 6 : DEALLOCATE (inp_info%torsion_a)
864 : END IF
865 5672 : IF (ASSOCIATED(inp_info%torsion_b)) THEN
866 6 : DEALLOCATE (inp_info%torsion_b)
867 : END IF
868 5672 : IF (ASSOCIATED(inp_info%torsion_c)) THEN
869 6 : DEALLOCATE (inp_info%torsion_c)
870 : END IF
871 5672 : IF (ASSOCIATED(inp_info%torsion_d)) THEN
872 6 : DEALLOCATE (inp_info%torsion_d)
873 : END IF
874 5672 : IF (ASSOCIATED(inp_info%torsion_k)) THEN
875 6 : DEALLOCATE (inp_info%torsion_k)
876 : END IF
877 5672 : IF (ASSOCIATED(inp_info%torsion_m)) THEN
878 6 : DEALLOCATE (inp_info%torsion_m)
879 : END IF
880 5672 : IF (ASSOCIATED(inp_info%torsion_phi0)) THEN
881 6 : DEALLOCATE (inp_info%torsion_phi0)
882 : END IF
883 5672 : IF (ASSOCIATED(inp_info%impr_kind)) THEN
884 8 : DEALLOCATE (inp_info%impr_kind)
885 : END IF
886 5672 : IF (ASSOCIATED(inp_info%impr_a)) THEN
887 8 : DEALLOCATE (inp_info%impr_a)
888 : END IF
889 5672 : IF (ASSOCIATED(inp_info%impr_b)) THEN
890 8 : DEALLOCATE (inp_info%impr_b)
891 : END IF
892 5672 : IF (ASSOCIATED(inp_info%impr_c)) THEN
893 8 : DEALLOCATE (inp_info%impr_c)
894 : END IF
895 5672 : IF (ASSOCIATED(inp_info%impr_d)) THEN
896 8 : DEALLOCATE (inp_info%impr_d)
897 : END IF
898 5672 : IF (ASSOCIATED(inp_info%impr_k)) THEN
899 8 : DEALLOCATE (inp_info%impr_k)
900 : END IF
901 5672 : IF (ASSOCIATED(inp_info%impr_phi0)) THEN
902 8 : DEALLOCATE (inp_info%impr_phi0)
903 : END IF
904 5672 : IF (ASSOCIATED(inp_info%opbend_kind)) THEN
905 2 : DEALLOCATE (inp_info%opbend_kind)
906 : END IF
907 5672 : IF (ASSOCIATED(inp_info%opbend_a)) THEN
908 2 : DEALLOCATE (inp_info%opbend_a)
909 : END IF
910 5672 : IF (ASSOCIATED(inp_info%opbend_b)) THEN
911 2 : DEALLOCATE (inp_info%opbend_b)
912 : END IF
913 5672 : IF (ASSOCIATED(inp_info%opbend_c)) THEN
914 2 : DEALLOCATE (inp_info%opbend_c)
915 : END IF
916 5672 : IF (ASSOCIATED(inp_info%opbend_d)) THEN
917 2 : DEALLOCATE (inp_info%opbend_d)
918 : END IF
919 5672 : IF (ASSOCIATED(inp_info%opbend_k)) THEN
920 2 : DEALLOCATE (inp_info%opbend_k)
921 : END IF
922 5672 : IF (ASSOCIATED(inp_info%opbend_phi0)) THEN
923 2 : DEALLOCATE (inp_info%opbend_phi0)
924 : END IF
925 5672 : IF (ASSOCIATED(inp_info%nonbonded)) THEN
926 1755 : CALL pair_potential_p_release(inp_info%nonbonded)
927 : END IF
928 5672 : IF (ASSOCIATED(inp_info%nonbonded14)) THEN
929 274 : CALL pair_potential_p_release(inp_info%nonbonded14)
930 : END IF
931 5672 : IF (ASSOCIATED(inp_info%shell_list)) THEN
932 258 : CALL shell_p_release(inp_info%shell_list)
933 : END IF
934 5672 : IF (ASSOCIATED(inp_info%damping_list)) THEN
935 10 : DEALLOCATE (inp_info%damping_list)
936 : END IF
937 :
938 5672 : END SUBROUTINE deallocate_inp_info
939 :
940 0 : END MODULE force_field_types
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