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torsion_homology.dat@ 6829d2

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Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable

Last change on this file since 6829d2 was f5724f, checked in by Frederik Heber <heber@…>, 12 years ago

Moved all FragmentationActions related to potentials into own menu and folder.

changed class names Fragmentation... -> Potential...
changed tokens in GlobalListOfActions.
added menu entry "potential" and CommandLineParser program_options variable.
moved regression tests into own folder as well and renamed folder in files.

Property mode set to 100644

File size: 112.6 KB

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1075	1073 2 0
1076	1074 1 1 10
1077	1075 6 4 4 2 0
1078	1076 1 6 10
1079	1077 6 6 3
1080	1078 14 0 3 0 11.130486072729857 12.307785363614528 11.130486072729857 6 3 0 13.490753832464934 10.637267589710758 11.130486072729857 6 3 0 11.130486072729857 13.496423010430671 9.4486299428946161 1 3 0 11.130486072729857 13.496423010430671 12.8123422025651 1 3 0 13.490753832464934 9.4486299428946161 9.4486299428946161 1 3 0 13.490753832464934 9.4486299428946161 12.8123422025651 1 3 0 18.213179077923662 9.4486299428946161 12.339910705420369 1 3 0 18.213179077923662 9.4486299428946161 8.9761984457498851 1 3 0 15.852911318188585 13.496423010430671 12.8123422025651 1 3 0 15.852911318188585 13.496423010430671 9.4486299428946161 1 3 0 15.852911318188585 12.307785363614528 11.130486072729857 6 3 0 18.213179077923662 10.637267589710758 10.658054575585126 6 3 0 9.4486299428946161 11.117257990809806 11.130486072729857 1 3 0 19.895035207758905 11.827794962515481 10.658054575585126 1 0.00047368792576207852 0
1081	1079 2 0
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1087	1085 2 0
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1093	1091 2 0
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1099	1097 2 0
1100	1098 1 1 10
1101	1099 6 4 4 2 0
1102	1100 1 6 10
1103	1101 6 6 3
1104	1102 14 0 3 0 11.130486072729857 12.307785363614528 11.130486072729857 6 3 0 13.490753832464934 10.637267589710758 11.130486072729857 6 3 0 11.130486072729857 13.496423010430671 9.4486299428946161 1 3 0 11.130486072729857 13.496423010430671 12.8123422025651 1 3 0 13.490753832464934 9.4486299428946161 9.4486299428946161 1 3 0 13.490753832464934 9.4486299428946161 12.8123422025651 1 3 0 18.213179077923662 9.4486299428946161 13.662718897425616 1 3 0 18.213179077923662 9.4486299428946161 10.299006637755133 1 3 0 15.852911318188585 13.496423010430671 12.8123422025651 1 3 0 15.852911318188585 13.496423010430671 9.4486299428946161 1 3 0 15.852911318188585 12.307785363614528 11.130486072729857 6 3 0 18.213179077923662 10.637267589710758 11.980862767590374 6 3 0 9.4486299428946161 11.117257990809806 11.130486072729857 1 3 0 19.895035207758905 11.827794962515481 11.980862767590374 1 0.00039256390931541318 0
1105	1103 2 0
1106	1104 1 1 10
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1109	1107 6 6 3
1110	1108 14 0 3 0 11.130486072729857 12.307785363614528 11.130486072729857 6 3 0 13.490753832464934 10.637267589710758 11.130486072729857 6 3 0 11.130486072729857 13.496423010430671 9.4486299428946161 1 3 0 11.130486072729857 13.496423010430671 12.8123422025651 1 3 0 13.490753832464934 9.4486299428946161 9.4486299428946161 1 3 0 13.490753832464934 9.4486299428946161 12.8123422025651 1 3 0 18.213179077923662 9.4486299428946161 12.245424405991423 1 3 0 18.213179077923662 9.4486299428946161 8.8817121463209396 1 3 0 15.852911318188585 13.496423010430671 12.8123422025651 1 3 0 15.852911318188585 13.496423010430671 9.4486299428946161 1 3 0 15.852911318188585 12.307785363614528 11.130486072729857 6 3 0 18.213179077923662 10.637267589710758 10.563568276156181 6 3 0 9.4486299428946161 11.117257990809806 11.130486072729857 1 3 0 19.895035207758905 11.827794962515481 10.563568276156181 1 0.00045772266943799877 0
1111	1109 2 0
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1116	1114 14 0 3 0 11.130486072729857 12.307785363614528 11.130486072729857 6 3 0 13.490753832464934 10.637267589710758 11.130486072729857 6 3 0 11.130486072729857 13.496423010430671 9.4486299428946161 1 3 0 11.130486072729857 13.496423010430671 12.8123422025651 1 3 0 13.490753832464934 9.4486299428946161 9.4486299428946161 1 3 0 13.490753832464934 9.4486299428946161 12.8123422025651 1 3 0 18.213179077923662 9.4486299428946161 12.8123422025651 1 3 0 18.213179077923662 9.4486299428946161 9.4486299428946161 1 3 0 15.852911318188585 13.496423010430671 12.8123422025651 1 3 0 15.852911318188585 13.496423010430671 9.4486299428946161 1 3 0 15.852911318188585 12.307785363614528 11.130486072729857 6 3 0 18.213179077923662 10.637267589710758 11.130486072729857 6 3 0 9.4486299428946161 11.117257990809806 11.130486072729857 1 3 0 19.895035207758905 11.827794962515481 11.130486072729857 1 0.00051010835072418104 0
1117	1115 2 0
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1121	1119 6 6 3
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1123	1121 2 0
1124	1122 1 1 10
1125	1123 6 4 4 2 0
1126	1124 1 6 10
1127	1125 6 6 3
1128	1126 14 0 3 0 11.130486072729857 12.307785363614528 11.130486072729857 6 3 0 13.490753832464934 10.637267589710758 11.130486072729857 6 3 0 11.130486072729857 13.496423010430671 9.4486299428946161 1 3 0 11.130486072729857 13.496423010430671 12.8123422025651 1 3 0 13.490753832464934 9.4486299428946161 9.4486299428946161 1 3 0 13.490753832464934 9.4486299428946161 12.8123422025651 1 3 0 18.213179077923662 9.4486299428946161 12.528883304278262 1 3 0 18.213179077923662 9.4486299428946161 9.1651710446077779 1 3 0 15.852911318188585 13.496423010430671 12.8123422025651 1 3 0 15.852911318188585 13.496423010430671 9.4486299428946161 1 3 0 15.852911318188585 12.307785363614528 11.130486072729857 6 3 0 18.213179077923662 10.637267589710758 10.847027174443021 6 3 0 9.4486299428946161 11.117257990809806 11.130486072729857 1 3 0 19.895035207758905 11.827794962515481 10.847027174443021 1 0.00049696948964594867 0
1129	1127 2 0
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1135	1133 2 0
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1147	1145 2 0
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1165	1163 2 0
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1171	1169 2 0
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1174	1172 1 6 10
1175	1173 6 6 3
1176	1174 14 0 3 0 11.130486072729857 12.307785363614528 11.130486072729857 6 3 0 13.490753832464934 10.637267589710758 11.130486072729857 6 3 0 11.130486072729857 13.496423010430671 9.4486299428946161 1 3 0 11.130486072729857 13.496423010430671 12.8123422025651 1 3 0 13.490753832464934 9.4486299428946161 9.4486299428946161 1 3 0 13.490753832464934 9.4486299428946161 12.8123422025651 1 3 0 18.213179077923662 9.4486299428946161 11.867479208275638 1 3 0 18.213179077923662 9.4486299428946161 8.5037669486051541 1 3 0 15.852911318188585 13.496423010430671 12.8123422025651 1 3 0 15.852911318188585 13.496423010430671 9.4486299428946161 1 3 0 15.852911318188585 12.307785363614528 11.130486072729857 6 3 0 18.213179077923662 10.637267589710758 10.185623078440395 6 3 0 9.4486299428946161 11.117257990809806 11.130486072729857 1 3 0 19.895035207758905 11.827794962515481 10.185623078440395 1 0.00036506322147999981 0
1177	1175 2 0
1178	1176 1 1 10
1179	1177 6 4 4 2 0
1180	1178 1 6 10
1181	1179 6 6 3
1182	1180 14 0 3 0 11.130486072729857 12.307785363614528 11.130486072729857 6 3 0 13.490753832464934 10.637267589710758 11.130486072729857 6 3 0 11.130486072729857 13.496423010430671 9.4486299428946161 1 3 0 11.130486072729857 13.496423010430671 12.8123422025651 1 3 0 13.490753832464934 9.4486299428946161 9.4486299428946161 1 3 0 13.490753832464934 9.4486299428946161 12.8123422025651 1 3 0 18.213179077923662 9.4486299428946161 12.717855903136154 1 3 0 18.213179077923662 9.4486299428946161 9.3541436434656706 1 3 0 15.852911318188585 13.496423010430671 12.8123422025651 1 3 0 15.852911318188585 13.496423010430671 9.4486299428946161 1 3 0 15.852911318188585 12.307785363614528 11.130486072729857 6 3 0 18.213179077923662 10.637267589710758 11.035999773300912 6 3 0 9.4486299428946161 11.117257990809806 11.130486072729857 1 3 0 19.895035207758905 11.827794962515481 11.035999773300912 1 0.00050864661967864322 0
1183	1181 1 0
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1186	1184 1 0
1187	1185 6 0 1 0 0
1188	1186 1 0 3 0 13.490753832464934 10.637267589710758 11.130486072729857 6 -37.588204018350297 0
1189	1187 1 0
1190	1188 6 0 1 0 0
1191	1189 1 0 3 0 15.852911318188585 12.307785363614528 11.130486072729857 6 -37.588204018350275 0
1192	1190 1 0
1193	1191 6 0 1 0 0
1194	1192 1 0 3 0 18.213179077923662 10.637267589710758 11.224972372158804 6 -37.588204018350325 0
1195	1193 1 0
1196	1194 6 0 2 0 0
1197	1195 2 0 3 0 11.130486072729857 12.307785363614528 11.130486072729857 6 3 0 13.490753832464934 10.637267589710758 11.130486072729857 6 -0.1144428844178762 0
1198	1196 1 0
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1200	1198 2 0 3 0 13.490753832464934 10.637267589710758 11.130486072729857 6 3 0 15.852911318188585 12.307785363614528 11.130486072729857 6 -0.11417821622310242 0
1201	1199 1 0
1202	1200 6 0 2 0 0
1203	1201 2 0 3 0 15.852911318188585 12.307785363614528 11.130486072729857 6 3 0 18.213179077923662 10.637267589710758 11.224972372158804 6 -0.11417811031083858 0

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