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watermulti_X.xyz@ 4b8630

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Last change on this file since 4b8630 was 4b8630, checked in by Frederik Heber <heber@…>, 13 years ago

World::setTime() now updates bond structure of system and related changes to DipoleAngularCorrelation.

extended regression test Analysis/DipoleAngularCorrelation with xyz example whose bond structure is updated per time step.
FIX: DepthFirstSearchAnalysis::operator() did not reset bonds to unused.
FIX: DipoleAngularCorrelationAction has to work on atoms not molecules as the latter are subject to changes due to changing bond structure.
FIX: DipoleAngularCorrelation() re-calculates current set of molecules from the select atoms and stores first atom in values file, not molecule name.

Property mode set to 100644

File size: 4.2 KB

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1	3
2	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 0
3	O 0 0 0
4	H 0.759 0 0.504
5	H 0.759 0 -0.504
6
7	3
8	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 1
9	O 0 0 0
10	H 0.759 0.088 0.496
11	H 0.759 -0.088 -0.496
12
13	3
14	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 2
15	O 0 0 0
16	H 0.759 0.173 0.473
17	H 0.759 -0.173 -0.473
18
19	3
20	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 3
21	O 0 0 0
22	H 0.759 0.253 0.436
23	H 0.759 -0.253 -0.436
24
25	3
26	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 4
27	O 0 0 0
28	H 0.759 0.325 0.385
29	H 0.759 -0.325 -0.385
30
31	3
32	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 5
33	O 0 0 0
34	H 0.759 0.387 0.323
35	H 0.759 -0.387 -0.323
36
37	3
38	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 6
39	O 0 0 0
40	H 0.759 0.437 0.251
41	H 0.759 -0.437 -0.251
42
43	3
44	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 7
45	O 0 0 0
46	H 0.759 0.474 0.171
47	H 0.759 -0.474 -0.171
48
49	3
50	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 8
51	O 0 0 0
52	H 0.759 0.496 0.086
53	H 0.759 -0.496 -0.086
54
55	3
56	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 9
57	O 0 0 0
58	H 0.759 0.503 -0.001
59	H 0.759 -0.503 0.001
60
61	3
62	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 10
63	O 0 0 0
64	H 0.759 0.495 -0.088
65	H 0.759 -0.495 0.088
66
67	3
68	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 11
69	O 0 0 0
70	H 0.759 0.472 -0.173
71	H 0.759 -0.472 0.173
72
73	3
74	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 12
75	O 0 0 0
76	H 0.759 0.435 -0.252
77	H 0.759 -0.435 0.252
78
79	3
80	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 13
81	O 0 0 0
82	H 0.759 0.385 -0.324
83	H 0.759 -0.385 0.324
84
85	3
86	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 14
87	O 0 0 0
88	H 0.759 0.323 -0.386
89	H 0.759 -0.323 0.386
90
91	3
92	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 15
93	O 0 0 0
94	H 0.759 0.251 -0.436
95	H 0.759 -0.251 0.436
96
97	3
98	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 16
99	O 0 0 0
100	H 0.759 0.171 -0.473
101	H 0.759 -0.171 0.473
102
103	3
104	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 17
105	O 0 0 0
106	H 0.759 0.086 -0.496
107	H 0.759 -0.086 0.496
108
109	3
110	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 18
111	O 0 0 0
112	H 0.759 -0.001 -0.503
113	H 0.759 0.001 0.503
114
115	3
116	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 19
117	O 0 0 0
118	H 0.759 -0.088 -0.495
119	H 0.759 0.088 0.495
120
121	3
122	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 20
123	O 0 0 0
124	H 0.759 -0.173 -0.472
125	H 0.759 0.173 0.472
126
127	3
128	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 21
129	O 0 0 0
130	H 0.759 -0.252 -0.435
131	H 0.759 0.252 0.435
132
133	3
134	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 22
135	O 0 0 0
136	H 0.759 -0.324 -0.385
137	H 0.759 0.324 0.385
138
139	3
140	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 23
141	O 0 0 0
142	H 0.759 -0.386 -0.323
143	H 0.759 0.386 0.323
144
145	3
146	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 24
147	O 0 0 0
148	H 0.759 -0.436 -0.251
149	H 0.759 0.436 0.251
150
151	3
152	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 25
153	O 0 0 0
154	H 0.759 -0.473 -0.171
155	H 0.759 0.473 0.171
156
157	3
158	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 26
159	O 0 0 0
160	H 0.759 -0.496 -0.086
161	H 0.759 0.496 0.086
162
163	3
164	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 27
165	O 0 0 0
166	H 0.759 -0.503 0.001
167	H 0.759 0.503 -0.001
168
169	3
170	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 28
171	O 0 0 0
172	H 0.759 -0.495 0.088
173	H 0.759 0.495 -0.088
174
175	3
176	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 29
177	O 0 0 0
178	H 0.759 -0.472 0.173
179	H 0.759 0.472 -0.173
180
181	3
182	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 30
183	O 0 0 0
184	H 0.759 -0.435 0.252
185	H 0.759 0.435 -0.252
186
187	3
188	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 31
189	O 0 0 0
190	H 0.759 -0.385 0.324
191	H 0.759 0.385 -0.324
192
193	3
194	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 32
195	O 0 0 0
196	H 0.759 -0.323 0.386
197	H 0.759 0.323 -0.386
198
199	3
200	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 33
201	O 0 0 0
202	H 0.759 -0.251 0.436
203	H 0.759 0.251 -0.436
204
205	3
206	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 34
207	O 0 0 0
208	H 0.759 -0.171 0.473
209	H 0.759 0.171 -0.473
210
211	3
212	Created by molecuilder on Fri Feb 18 22:39:51 2011, time step 35
213	O 0 0 0
214	H 0.759 -0.086 0.496
215	H 0.759 0.086 -0.496

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