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tmc_dot_tree.F
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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 module for printing tree structures in GraphViz dot files
10!> for visualizing the trees
11!> \par History
12!> 12.2012 created [Mandes Schoenherr]
13!> \author Mandes
14! **************************************************************************************************
15!----------------------------------------------------------------------!
16! Tree Monte Carlo (TMC) a program for parallel Monte Carlo simulation
17! \author Mandes Schoenherr
18!----------------------------------------------------------------------!
19MODULE tmc_dot_tree
20 USE cp_files, ONLY: close_file,&
21 open_file
22 USE cp_log_handling, ONLY: cp_to_string
23 USE tmc_file_io, ONLY: expand_file_name_char,&
24 expand_file_name_temp
25 USE tmc_move_types, ONLY: mv_type_swap_conf
26 USE tmc_tree_types, ONLY: &
27 global_tree_type, gt_elem_list_type, status_accepted, status_accepted_result, &
28 status_calc_approx_ener, status_calculate_md, status_calculate_nmc_steps, &
29 status_calculate_energy, status_calculated, status_cancel_ener, status_cancel_nmc, &
30 status_canceled_ener, status_canceled_nmc, status_created, status_deleted, &
31 status_deleted_result, status_rejected, status_rejected_result, tree_type
32 USE tmc_types, ONLY: tmc_param_type
33#include "../base/base_uses.f90"
34
35 IMPLICIT NONE
36
37 PRIVATE
38
39 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tmc_dot_tree'
40
41 PUBLIC :: init_draw_trees, finalize_draw_tree
42 PUBLIC :: create_dot_color, create_global_tree_dot_color
43 PUBLIC :: create_dot, create_global_tree_dot
44
45 INTEGER :: DEBUG = 0
46! CHARACTER(LEN=30) :: filename ="tree.dot"
47
48CONTAINS
49! **************************************************************************************************
50!> \brief returns extended filename for global and sub trees
51!> \param tmc_params param environment for creating the file name
52!> \param ind index of the subtree (0 = global tree)
53!> \return ...
54!> \author Mandes 12.2012
55! **************************************************************************************************
56 FUNCTION get_dot_file_name(tmc_params, ind) RESULT(filename)
57 TYPE(tmc_param_type), POINTER :: tmc_params
58 INTEGER :: ind
59 CHARACTER(LEN=50) :: filename
60
61 filename = ""
62
63 cpassert(ASSOCIATED(tmc_params))
64 cpassert(ind .GE. 0)
65 cpassert(ASSOCIATED(tmc_params%Temp))
66 cpassert(ind .LE. SIZE(tmc_params%Temp))
67
68 IF (ind .EQ. 0) THEN
69 filename = trim(expand_file_name_char(tmc_params%dot_file_name, "global"))
70 ELSE
71 filename = trim(expand_file_name_temp(file_name=tmc_params%dot_file_name, &
72 rvalue=tmc_params%Temp(ind)))
73 END IF
74
75 cpassert(filename .NE. "")
76 END FUNCTION get_dot_file_name
77! **************************************************************************************************
78!> \brief initializes the dot files (open and write headers)
79!> \param tmc_params param environment for creating the file name
80!> \author Mandes 12.2012
81! **************************************************************************************************
82 SUBROUTINE init_draw_trees(tmc_params)
83 TYPE(tmc_param_type), POINTER :: tmc_params
84
85 INTEGER :: file_ptr, i
86
87 cpassert(ASSOCIATED(tmc_params))
88
89 ! global tree
90 CALL open_file(file_name=get_dot_file_name(tmc_params, 0), file_status="REPLACE", &
91 file_action="WRITE", unit_number=file_ptr)
92 WRITE (file_ptr, *) "digraph G {"
93 WRITE (file_ptr, *) ' size="8.27,11.69"'
94 CALL write_legend(file_ptr)
95 CALL close_file(unit_number=file_ptr, keep_preconnection=.true.)
96
97 ! subtrees
98 DO i = 1, SIZE(tmc_params%Temp)
99 CALL open_file(file_name=get_dot_file_name(tmc_params, i), file_status="REPLACE", &
100 file_action="WRITE", unit_number=file_ptr)
101 WRITE (file_ptr, *) "digraph G {"
102 WRITE (file_ptr, *) ' size="8.27,11.69"'
103 CALL write_legend(file_ptr)
104 CALL close_file(unit_number=file_ptr, keep_preconnection=.true.)
105 END DO
106 END SUBROUTINE init_draw_trees
107
108! **************************************************************************************************
109!> \brief close the dot files (write tails)
110!> \param tmc_params param environment for creating the file name
111!> \author Mandes 12.2012
112! **************************************************************************************************
113 SUBROUTINE finalize_draw_tree(tmc_params)
114 TYPE(tmc_param_type), POINTER :: tmc_params
115
116 INTEGER :: file_ptr, i
117
118 cpassert(ASSOCIATED(tmc_params))
119
120 ! global tree
121 CALL open_file(file_name=get_dot_file_name(tmc_params, 0), &
122 file_status="OLD", file_action="WRITE", &
123 file_position="APPEND", unit_number=file_ptr)
124 WRITE (file_ptr, *) "}"
125 CALL close_file(unit_number=file_ptr)
126
127 DO i = 1, SIZE(tmc_params%Temp)
128 CALL open_file(file_name=get_dot_file_name(tmc_params, i), file_status="OLD", &
129 file_action="WRITE", file_position="APPEND", unit_number=file_ptr)
130 WRITE (file_ptr, *) "}"
131 CALL close_file(unit_number=file_ptr)
132 END DO
133 END SUBROUTINE finalize_draw_tree
134
135! **************************************************************************************************
136!> \brief writes the legend in the file
137!> \param file_ptr file pointer
138!> \author Mandes 12.2012
139! **************************************************************************************************
140 SUBROUTINE write_legend(file_ptr)
141 INTEGER, INTENT(IN) :: file_ptr
142
143 cpassert(file_ptr .GT. 0)
144
145 WRITE (file_ptr, *) '//LEGEND'
146 WRITE (file_ptr, *) 'subgraph clusterLegend {'
147 WRITE (file_ptr, *) ' label="Legend:" labelloc=t fontsize=30'
148 WRITE (file_ptr, *) ' centered=false'
149 WRITE (file_ptr, *) ' color=black'
150 WRITE (file_ptr, *) ' leg1 -> leg2 -> leg2_2 -> leg2_3 -> leg2_4 -> leg3 -> '// &
151 'leg4 -> leg5 -> leg6 -> leg7_1 -> leg7 -> '// &
152 'leg8_1 -> leg8 -> leg9 -> leg10 [style=invis]'
153 WRITE (file_ptr, *) ' {rank=same leg1 [fontsize=30, label="node created" , color=black]}'
154 WRITE (file_ptr, *) ' {rank=same leg2 [fontsize=30, label="configuration created" , style=filled, color=gray]}'
155 WRITE (file_ptr, *) ' {rank=same leg2_2 [fontsize=30, label="calc energy" , style=filled, color=brown]}'
156 WRITE (file_ptr, *) ' {rank=same leg2_2 [fontsize=30, label="calc energy" , style=filled, color=wheat]}'
157 WRITE (file_ptr, *) ' {rank=same leg2_3 [fontsize=30, label="calc HMC" , style=filled, color=goldenrod]}'
158 WRITE (file_ptr, *) ' {rank=same leg2_4 [fontsize=30, label="calc NMC" , style=filled, color=peru]}'
159 WRITE (file_ptr, *) ' {rank=same leg3 [fontsize=30, label="accepted" , color=greenyellow]}'
160 WRITE (file_ptr, *) ' {rank=same leg4 [fontsize=30, label="rejected" , color=red]}'
161 WRITE (file_ptr, *) ' {rank=same leg5 [fontsize=30, label="trajec" , '// &
162 'style=filled, color=gold, shape=polygon, sides=4]}'
163 WRITE (file_ptr, *) ' {rank=same leg6 [fontsize=30, label="energy calculated" , '// &
164 'style=filled, color=blue, fontcolor=white]}'
165 WRITE (file_ptr, *) ' {rank=same leg7_1 [fontsize=30, label="cancel NMC send" , '// &
166 'style=filled, color=deeppink, fontcolor=white]}'
167 WRITE (file_ptr, *) ' {rank=same leg7 [fontsize=30, label="canceled NMC" , '// &
168 'style=filled, color=darkorchid1, fontcolor=white]}'
169 WRITE (file_ptr, *) ' {rank=same leg8_1 [fontsize=30, label="cancel ENERGY send" , '// &
170 'style=filled, color=cornflowerblue]}'
171 WRITE (file_ptr, *) ' {rank=same leg8 [fontsize=30, label="canceled ENERGY" , '// &
172 'style=filled, color=cyan]}'
173 WRITE (file_ptr, *) ' {rank=same leg9 [fontsize=30, label="deleted" , '// &
174 'style=filled, shape=polygon, sides=3, color=black,fontcolor=white]}'
175 WRITE (file_ptr, *) ' {rank=same leg10 [fontsize=30, label="deleted trajectory" , '// &
176 'style=filled, shape=polygon, sides=5, color=gold]}'
177 WRITE (file_ptr, *) ' }'
178 END SUBROUTINE write_legend
179
180! **************************************************************************************************
181!> \brief write/change color related to certain tree element status
182!> \param node_nr the index of the tree node
183!> \param stat tree element status
184!> \param filename the filename for the grapgviz dot files
185!> \author Mandes 12.2012
186! **************************************************************************************************
187 SUBROUTINE write_color(node_nr, stat, filename)
188 INTEGER :: node_nr, stat
189 CHARACTER(LEN=50) :: filename
190
191 CHARACTER(len=11) :: label
192 INTEGER :: file_ptr
193
194 cpassert(filename .NE. "")
195 cpassert(node_nr .GE. 0)
196
197 CALL open_file(file_name=filename, file_status="OLD", &
198 file_action="WRITE", file_position="APPEND", unit_number=file_ptr)
199 WRITE (label, fmt='(I10,A)') node_nr, "["
200 SELECT CASE (stat)
201 CASE (status_created)
202 WRITE (file_ptr, *) trim(label), 'style=filled, color=gray]'
203 CASE (status_accepted)
204 WRITE (file_ptr, *) trim(label), 'color=green]'
205 CASE (status_rejected)
206 WRITE (file_ptr, *) trim(label), 'color=red]'
207 CASE (status_accepted_result)
208 WRITE (file_ptr, *) trim(label), 'style=filled, color=green, shape=polygon, sides=4]'
209 CASE (status_rejected_result)
210 WRITE (file_ptr, *) trim(label), 'style=filled, color=red, shape=polygon, sides=4]'
211 CASE (status_calculated)
212 WRITE (file_ptr, *) trim(label), 'style=filled, color=blue]'
213 CASE (status_cancel_nmc)
214 WRITE (file_ptr, *) trim(label), 'style=filled, color=deeppink]'
215 CASE (status_cancel_ener)
216 WRITE (file_ptr, *) trim(label), 'style=filled, color=cornflowerblue]'
217 CASE (status_canceled_nmc)
218 WRITE (file_ptr, *) trim(label), 'style=filled, color=darkorchid1]'
219 CASE (status_canceled_ener)
220 WRITE (file_ptr, *) trim(label), 'style=filled, color=cyan]'
221 CASE (status_deleted)
222 WRITE (file_ptr, *) trim(label), 'shape=polygon, sides=3]'
223 CASE (status_deleted_result)
224 WRITE (file_ptr, *) trim(label), 'style=filled, shape=polygon, sides=5]'
225 CASE (status_calc_approx_ener)
226 WRITE (file_ptr, *) trim(label), 'style=filled, color=brown]'
227 CASE (status_calculate_energy)
228 WRITE (file_ptr, *) trim(label), 'style=filled, color=wheat]'
229 CASE (status_calculate_md)
230 WRITE (file_ptr, *) trim(label), 'style=filled, color=goldenrod]'
231 CASE (status_calculate_nmc_steps)
232 WRITE (file_ptr, *) trim(label), 'style=filled, color=peru]'
233 CASE DEFAULT
234 cpabort("element status"//cp_to_string(stat))
235 END SELECT
236 CALL close_file(unit_number=file_ptr, keep_preconnection=.true.)
237 END SUBROUTINE write_color
238
239! **************************************************************************************************
240!> \brief creates an new branch (hence a new element is created)
241!> \param parent_nr tree element number of element one level up
242!> \param child_nr tree element number of actual element
243!> \param acc flag for accepted or not accepted branch (left,right)
244!> \param tmc_params param environment for creating the file name
245!> \param tree index of the tree (0=global tree)
246!> \author Mandes 12.2012
247! **************************************************************************************************
248 SUBROUTINE create_dot_branch(parent_nr, child_nr, acc, tmc_params, tree)
249 INTEGER :: parent_nr, child_nr
250 LOGICAL :: acc
251 TYPE(tmc_param_type), POINTER :: tmc_params
252 INTEGER :: tree
253
254 INTEGER :: file_ptr
255
256 cpassert(ASSOCIATED(tmc_params))
257
258 CALL open_file(file_name=get_dot_file_name(tmc_params, tree), &
259 file_status="OLD", file_action="WRITE", &
260 file_position="APPEND", unit_number=file_ptr)
261 IF (acc) THEN
262 WRITE (file_ptr, *) parent_nr, " -> ", child_nr, ":nw [color=darkolivegreen1]"
263 ELSE
264 WRITE (file_ptr, *) parent_nr, " -> ", child_nr, ":ne [color=coral]"
265 END IF
266 CALL close_file(unit_number=file_ptr, keep_preconnection=.true.)
267 END SUBROUTINE create_dot_branch
268
269! **************************************************************************************************
270!> \brief interfaces the creating of a branch for subtree elements
271!> \param new_element the actual subtree element
272!> \param conf the subtree index and hence the index for filename
273!> \param tmc_params ...
274!> \author Mandes 12.2012
275! **************************************************************************************************
276 SUBROUTINE create_dot(new_element, conf, tmc_params)
277 TYPE(tree_type), POINTER :: new_element
278 INTEGER :: conf
279 TYPE(tmc_param_type), POINTER :: tmc_params
280
281 cpassert(ASSOCIATED(new_element))
282 cpassert(conf .GT. 0)
283 cpassert(ASSOCIATED(tmc_params))
284
285 CALL create_dot_branch(parent_nr=new_element%parent%nr, &
286 child_nr=new_element%nr, &
287 acc=ASSOCIATED(new_element%parent%acc, new_element), &
288 tmc_params=tmc_params, tree=conf)
289 END SUBROUTINE create_dot
290
291! **************************************************************************************************
292!> \brief creates new dot and arrow from element one level up (for subtree)
293!> additional handling of nodes with swaped elements
294!> \param new_element the actual global element
295!> \param tmc_params ...
296!> \author Mandes 12.2012
297! **************************************************************************************************
298 SUBROUTINE create_global_tree_dot(new_element, tmc_params)
299 TYPE(global_tree_type), POINTER :: new_element
300 TYPE(tmc_param_type), POINTER :: tmc_params
301
302 CHARACTER(len=1000) :: list_of_nr
303 INTEGER :: file_ptr, i, ref_count
304 TYPE(gt_elem_list_type), POINTER :: tmp_pt_list_elem
305
306 NULLIFY (tmp_pt_list_elem)
307
308 cpassert(ASSOCIATED(new_element))
309 cpassert(ASSOCIATED(tmc_params))
310
311 ! creating list with configuration numbers (of subtrees)
312 list_of_nr = ""
313 ! the order of subtrees
314 DO i = 1, SIZE(new_element%conf(:))
315 WRITE (list_of_nr, *) trim(adjustl(list_of_nr)), new_element%conf(i)%elem%sub_tree_nr
316 END DO
317 ! the used subtree elements
318 WRITE (list_of_nr, *) trim(adjustl(list_of_nr)), '\n '
319 DO i = 1, SIZE(new_element%conf(:))
320 WRITE (list_of_nr, *) trim(adjustl(list_of_nr)), " ", new_element%conf(i)%elem%nr
321 END DO
322 ! print out the references of each subtree element
323 IF (debug .GT. 8) THEN
324 WRITE (list_of_nr, *) trim(adjustl(list_of_nr)), '\n ref'
325 DO i = 1, SIZE(new_element%conf(:))
326 ref_count = 0
327 tmp_pt_list_elem => new_element%conf(i)%elem%gt_nodes_references
328 DO WHILE (ASSOCIATED(tmp_pt_list_elem))
329 ref_count = ref_count + 1
330 ! create a list with all references
331 IF (.false.) WRITE (list_of_nr, *) trim(adjustl(list_of_nr)), " ", tmp_pt_list_elem%gt_elem%nr
332 tmp_pt_list_elem => tmp_pt_list_elem%next
333 END DO
334 ! print a list with all references
335 IF (.false.) WRITE (list_of_nr, *) trim(adjustl(list_of_nr)), ' | '
336 ! print only the amount of references
337 IF (.true.) WRITE (list_of_nr, *) trim(adjustl(list_of_nr)), ref_count, ' | '
338 END DO
339 END IF
340
341 IF (.NOT. ASSOCIATED(new_element%parent)) THEN
342 IF (new_element%nr .GT. 1) &
343 CALL cp_warn(__location__, &
344 "try to create dot, but no parent on node "// &
345 cp_to_string(new_element%nr)//"exists")
346 ELSE
347 CALL create_dot_branch(parent_nr=new_element%parent%nr, &
348 child_nr=new_element%nr, &
349 acc=ASSOCIATED(new_element%parent%acc, new_element), &
350 tmc_params=tmc_params, tree=0)
351 END IF
352 ! write in dot file
353 CALL open_file(file_name=get_dot_file_name(tmc_params, 0), &
354 file_status="OLD", file_action="WRITE", &
355 file_position="APPEND", unit_number=file_ptr)
356 IF (new_element%swaped) THEN
357 WRITE (file_ptr, *) new_element%nr, '[label="', new_element%nr, ' |', new_element%mv_conf, ' |', &
358 mv_type_swap_conf, '\n ', &
359 trim(adjustl(list_of_nr)), '", shape=polygon, peripheries=3, sides=5]'
360 ELSE
361 WRITE (file_ptr, *) new_element%nr, '[label="', new_element%nr, ' |', new_element%mv_conf, ' |', &
362 new_element%conf(new_element%mv_conf)%elem%move_type, '\n ', &
363 trim(adjustl(list_of_nr)), '"]'
364 END IF
365 CALL close_file(file_ptr, keep_preconnection=.true.)
366 END SUBROUTINE create_global_tree_dot
367
368! **************************************************************************************************
369!> \brief interfaces the change of color for subtree elements
370!> on the basis of the element status
371!> \param tree_element the actual global element
372!> \param tmc_params ...
373!> \author Mandes 12.2012
374! **************************************************************************************************
375 SUBROUTINE create_dot_color(tree_element, tmc_params)
376 TYPE(tree_type), POINTER :: tree_element
377 TYPE(tmc_param_type), POINTER :: tmc_params
378
379 CHARACTER(len=1000) :: list_of_nr
380 INTEGER :: ref_count
381 TYPE(gt_elem_list_type), POINTER :: tmp_pt_list_elem
382
383 cpassert(ASSOCIATED(tree_element))
384 cpassert(ASSOCIATED(tmc_params))
385
386 IF (debug .GT. 8) THEN
387 list_of_nr = ""
388 tmp_pt_list_elem => tree_element%gt_nodes_references
389 ref_count = 0
390 DO WHILE (ASSOCIATED(tmp_pt_list_elem))
391 ref_count = ref_count + 1
392 ! print a list with all references
393 IF (.false.) THEN
394 WRITE (list_of_nr, *) trim(adjustl(list_of_nr)), " ", tmp_pt_list_elem%gt_elem%nr
395 WRITE (list_of_nr, *) trim(adjustl(list_of_nr)), ' | '
396 END IF
397 ! print only the amount of references
398 IF (.true.) WRITE (list_of_nr, *) ref_count, ' | '
399 tmp_pt_list_elem => tmp_pt_list_elem%next
400 END DO
401 WRITE (*, *) "mark subtree", tree_element%sub_tree_nr, " node", tree_element%nr, " with status ", &
402 tree_element%stat, "ref ", trim(adjustl(list_of_nr))
403 END IF
404
405 CALL write_color(node_nr=tree_element%nr, stat=tree_element%stat, &
406 filename=get_dot_file_name(tmc_params, tree_element%sub_tree_nr))
407 END SUBROUTINE create_dot_color
408
409! **************************************************************************************************
410!> \brief interfaces the change of color for global tree node
411!> on the basis of the element status
412!> \param gt_tree_element the actual global element
413!> \param tmc_params ...
414!> \author Mandes 12.2012
415! **************************************************************************************************
416 SUBROUTINE create_global_tree_dot_color(gt_tree_element, tmc_params)
417 TYPE(global_tree_type), POINTER :: gt_tree_element
418 TYPE(tmc_param_type), POINTER :: tmc_params
419
420 cpassert(ASSOCIATED(gt_tree_element))
421 cpassert(ASSOCIATED(tmc_params))
422
423 IF (debug .GT. 8) WRITE (*, *) "mark global tree node color", gt_tree_element%nr, gt_tree_element%stat
424 CALL write_color(node_nr=gt_tree_element%nr, stat=gt_tree_element%stat, &
425 filename=get_dot_file_name(tmc_params, 0))
426 END SUBROUTINE create_global_tree_dot_color
427
428!! **************************************************************************************************
429!!> \brief prints out dot file for a whole subtree below the entered element
430!!> \param current the actual subtree element
431!!> \param conf index of the subtree
432!!> \param error variable to control error logging, stopping,...
433!!> see module cp_error_handling
434!!> \author Mandes 12.2012
435!! **************************************************************************************************
436! RECURSIVE SUBROUTINE create_tree(current, conf, filename)
437! TYPE (tree_type), POINTER :: current
438! INTEGER :: conf
439! CHARACTER(LEN=*) :: filename
440!
441! CHARACTER(LEN=*), PARAMETER :: routineN = 'create_tree', &
442! routineP = moduleN//':'//routineN
443!
444! CALL create_dot_color(current, tmc_params)
445! IF(ASSOCIATED(current%acc))THEN
446! CALL create_dot_branch(parent_nr=current%nr, child_nr=current%acc%nr, &
447! acc=.TRUE.,tmc_params=tmc_params, file_single_tree_ptr)
448! WRITE(file_single_tree_ptr,*)current%nr,'[label="', current%nr,"\n ",&
449! current%pos(1),"\n ", current%potential,'"]'
450! CALL create_tree(current%acc, conf)
451! END IF
452! IF(ASSOCIATED(current%nacc))THEN
453! CALL create_dot_branch(current%nr,current%acc%nr,.FALSE.,file_single_tree_ptr)
454! WRITE(file_single_tree_ptr,*)current%nr,'[label="', current%nr,"\n ",&
455! current%pos(1),"\n ", current%potential,'"]'
456! CALL create_tree(current%nacc, conf)
457! END IF
458! END SUBROUTINE create_tree
459END MODULE tmc_dot_tree
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:308
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:119
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
tmc_dot_tree
module for printing tree structures in GraphViz dot files for visualizing the trees
Definition tmc_dot_tree.F:19
tmc_dot_tree::finalize_draw_tree
subroutine, public finalize_draw_tree(tmc_params)
close the dot files (write tails)
Definition tmc_dot_tree.F:114
tmc_dot_tree::init_draw_trees
subroutine, public init_draw_trees(tmc_params)
initializes the dot files (open and write headers)
Definition tmc_dot_tree.F:83
tmc_dot_tree::create_dot
subroutine, public create_dot(new_element, conf, tmc_params)
interfaces the creating of a branch for subtree elements
Definition tmc_dot_tree.F:277
tmc_dot_tree::create_global_tree_dot_color
subroutine, public create_global_tree_dot_color(gt_tree_element, tmc_params)
interfaces the change of color for global tree node on the basis of the element status
Definition tmc_dot_tree.F:417
tmc_dot_tree::create_global_tree_dot
subroutine, public create_global_tree_dot(new_element, tmc_params)
creates new dot and arrow from element one level up (for subtree) additional handling of nodes with s...
Definition tmc_dot_tree.F:299
tmc_dot_tree::create_dot_color
subroutine, public create_dot_color(tree_element, tmc_params)
interfaces the change of color for subtree elements on the basis of the element status
Definition tmc_dot_tree.F:376
tmc_file_io
writing and printing the files, trajectory (pos, cell, dipoles) as well as restart files
Definition tmc_file_io.F:20
tmc_file_io::expand_file_name_char
character(len=default_path_length) function, public expand_file_name_char(file_name, extra)
placing a character string at the end of a file name (before the file extension)
Definition tmc_file_io.F:102
tmc_file_io::expand_file_name_temp
character(len=default_path_length) function, public expand_file_name_temp(file_name, rvalue)
placing the temperature at the end of a file name (before the file extension)
Definition tmc_file_io.F:129
tmc_move_types
tree nodes creation, searching, deallocation, references etc.
Definition tmc_move_types.F:15
tmc_move_types::mv_type_swap_conf
integer, parameter, public mv_type_swap_conf
Definition tmc_move_types.F:28
tmc_tree_types
module handles definition of the tree nodes for the global and the subtrees binary tree parent elemen...
Definition tmc_tree_types.F:32
tmc_tree_types::status_deleted
integer, parameter, public status_deleted
Definition tmc_tree_types.F:66
tmc_tree_types::status_accepted
integer, parameter, public status_accepted
Definition tmc_tree_types.F:57
tmc_tree_types::status_calculate_energy
integer, parameter, public status_calculate_energy
Definition tmc_tree_types.F:49
tmc_tree_types::status_calculate_md
integer, parameter, public status_calculate_md
Definition tmc_tree_types.F:53
tmc_tree_types::status_canceled_ener
integer, parameter, public status_canceled_ener
Definition tmc_tree_types.F:64
tmc_tree_types::status_calculated
integer, parameter, public status_calculated
Definition tmc_tree_types.F:54
tmc_tree_types::status_cancel_ener
integer, parameter, public status_cancel_ener
Definition tmc_tree_types.F:62
tmc_tree_types::status_cancel_nmc
integer, parameter, public status_cancel_nmc
Definition tmc_tree_types.F:61
tmc_tree_types::status_canceled_nmc
integer, parameter, public status_canceled_nmc
Definition tmc_tree_types.F:63
tmc_tree_types::status_calc_approx_ener
integer, parameter, public status_calc_approx_ener
Definition tmc_tree_types.F:50
tmc_tree_types::status_rejected
integer, parameter, public status_rejected
Definition tmc_tree_types.F:58
tmc_tree_types::status_calculate_nmc_steps
integer, parameter, public status_calculate_nmc_steps
Definition tmc_tree_types.F:52
tmc_tree_types::status_accepted_result
integer, parameter, public status_accepted_result
Definition tmc_tree_types.F:56
tmc_tree_types::status_deleted_result
integer, parameter, public status_deleted_result
Definition tmc_tree_types.F:67
tmc_tree_types::status_created
integer, parameter, public status_created
Definition tmc_tree_types.F:48
tmc_tree_types::status_rejected_result
integer, parameter, public status_rejected_result
Definition tmc_tree_types.F:59
tmc_types
module handles definition of the tree nodes for the global and the subtrees binary tree parent elemen...
Definition tmc_types.F:32
tmc_tree_types::global_tree_type
Definition tmc_tree_types.F:139
tmc_tree_types::gt_elem_list_type
Definition tmc_tree_types.F:118
tmc_tree_types::tree_type
Definition tmc_tree_types.F:75
tmc_types::tmc_param_type
Definition tmc_types.F:90