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watermulti_Y.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 22:40:11 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 22:40:11 2011, time step 1
9	O 0.005 0 -0.029
10	H 0.546 0 0.704
11	H 0.89 0 -0.243
12
13	3
14	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 2
15	O 0.011 0 -0.042
16	H 0.417 0 0.773
17	H 0.92 0 -0.099
18
19	3
20	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 3
21	O 0.019 0 -0.054
22	H 0.278 0 0.819
23	H 0.925 0 0.048
24
25	3
26	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 4
27	O 0.029 0 -0.064
28	H 0.133 0 0.84
29	H 0.904 0 0.193
30
31	3
32	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 5
33	O 0.041 0 -0.073
34	H -0.013 0 0.836
35	H 0.858 0 0.333
36
37	3
38	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 6
39	O 0.054 0 -0.079
40	H -0.157 0 0.807
41	H 0.789 0 0.462
42
43	3
44	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 7
45	O 0.068 0 -0.083
46	H -0.293 0 0.753
47	H 0.698 0 0.578
48
49	3
50	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 8
51	O 0.083 0 -0.084
52	H -0.418 0 0.676
53	H 0.588 0 0.676
54
55	3
56	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 9
57	O 0.098 0 -0.083
58	H -0.528 0 0.579
59	H 0.463 0 0.753
60
61	3
62	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 10
63	O 0.112 0 -0.079
64	H -0.619 0 0.464
65	H 0.327 0 0.807
66
67	3
68	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 11
69	O 0.125 0 -0.073
70	H -0.689 0 0.335
71	H 0.183 0 0.837
72
73	3
74	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 12
75	O 0.137 0 -0.065
76	H -0.735 0 0.196
77	H 0.036 0 0.842
78
79	3
80	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 13
81	O 0.148 0 -0.055
82	H -0.757 0 0.051
83	H -0.109 0 0.821
84
85	3
86	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 14
87	O 0.157 0 -0.043
88	H -0.753 0 -0.096
89	H -0.249 0 0.775
90
91	3
92	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 15
93	O 0.163 0 -0.03
94	H -0.724 0 -0.24
95	H -0.379 0 0.706
96
97	3
98	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 16
99	O 0.167 0 -0.016
100	H -0.67 0 -0.377
101	H -0.495 0 0.615
102
103	3
104	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 17
105	O 0.168 0 -0.001
106	H -0.593 0 -0.502
107	H -0.593 0 0.505
108
109	3
110	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 18
111	O 0.167 0 0.014
112	H -0.496 0 -0.612
113	H -0.671 0 0.38
114
115	3
116	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 19
117	O 0.163 0 0.028
118	H -0.381 0 -0.703
119	H -0.726 0 0.243
120
121	3
122	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 20
123	O 0.157 0 0.041
124	H -0.252 0 -0.773
125	H -0.756 0 0.099
126
127	3
128	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 21
129	O 0.149 0 0.053
130	H -0.113 0 -0.819
131	H -0.761 0 -0.048
132
133	3
134	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 22
135	O 0.139 0 0.064
136	H 0.032 0 -0.841
137	H -0.74 0 -0.194
138
139	3
140	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 23
141	O 0.127 0 0.073
142	H 0.179 0 -0.837
143	H -0.694 0 -0.334
144
145	3
146	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 24
147	O 0.114 0 0.079
148	H 0.323 0 -0.808
149	H -0.624 0 -0.464
150
151	3
152	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 25
153	O 0.1 0 0.083
154	H 0.46 0 -0.754
155	H -0.533 0 -0.58
156
157	3
158	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 26
159	O 0.085 0 0.084
160	H 0.585 0 -0.677
161	H -0.423 0 -0.678
162
163	3
164	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 27
165	O 0.07 0 0.083
166	H 0.695 0 -0.58
167	H -0.298 0 -0.756
168
169	3
170	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 28
171	O 0.056 0 0.079
172	H 0.786 0 -0.465
173	H -0.161 0 -0.811
174
175	3
176	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 29
177	O 0.043 0 0.073
178	H 0.856 0 -0.336
179	H -0.017 0 -0.841
180
181	3
182	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 30
183	O 0.031 0 0.065
184	H 0.902 0 -0.197
185	H 0.13 0 -0.846
186
187	3
188	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 31
189	O 0.02 0 0.055
190	H 0.924 0 -0.052
191	H 0.276 0 -0.825
192
193	3
194	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 32
195	O 0.011 0 0.043
196	H 0.92 0 0.094
197	H 0.416 0 -0.779
198
199	3
200	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 33
201	O 0.005 0 0.03
202	H 0.891 0 0.238
203	H 0.546 0 -0.71
204
205	3
206	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 34
207	O 0.001 0 0.016
208	H 0.837 0 0.374
209	H 0.662 0 -0.619
210
211	3
212	Created by molecuilder on Fri Feb 18 22:40:11 2011, time step 35
213	O -0 0 0.001
214	H 0.761 0 0.499
215	H 0.761 0 -0.509

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