Changeset 6ff62c for tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Forces.dat

Timestamp:

May 1, 2013, 7:52:55 AM (12 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, 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_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

b6b21a

Parents:

53c579

git-author:

Frederik Heber <heber@…> (03/27/13 11:26:13)

git-committer:

Frederik Heber <heber@…> (05/01/13 07:52:55)

Message:

Added DoValenceOnly has new option to FragmentationAutomationAction.

• this carries over to MPQCData, MPQCJob, MPQCFragmentController, and VMGFragmentController, that need to pass on the option.
• Changes to MPQCData have been caught by increasing serialization version.
• TESTFIX: Redid files for regression test AnalyseFragmentResults.

File:

• tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Forces.dat (modified) (1 diff)

tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Forces.dat

@@ -1 +1 @@
 level   forces
-1       (0,( 7.3854822e-14; -0.00317679992; 0.004538651045; )) (1,( 7.397535817e-14; -0.00317679992; -0.004538651045; )) (2,( -1.210896932e-05; 0.003168453801; 0.004539366015; )) (3,( -1.210896932e-05; 0.003168453801; -0.004539366015; )) (4,( 7.298309635e-14; 0.00317679992; -0.004538651045; )) (5,( 7.284090323e-14; 0.00317679992; 0.004538651045; )) (6,( 1.210896932e-05; -0.003168453801; -0.004539366015; )) (7,( 1.210896932e-05; -0.003168453801; 0.004539366015; )) (8,( 1.210896929e-05; -0.003168453801; 0.004539366015; )) (9,( 1.210896929e-05; -0.003168453801; -0.004539366015; )) (10,( -0.004774491416; -0.003473554919; -2.362297939e-16; )) (11,( 9.47912131e-06; 0.003182828098; 0.004537624535; )) (12,( 9.47912131e-06; 0.003182828098; -0.004537624535; )) (13,( 0.004797708665; -0.00345543246; -3.088604005e-16; )) (14,( -2.158742007e-05; 0.003174482958; -0.004538339384; )) (15,( -2.158742007e-05; 0.003174482958; 0.004538339384; )) (16,( -1.365030831e-11; -0.0002545524223; 5.114856166e-14; )) (17,( 2.661228755e-05; 0.0002169453403; 5.257419545e-14; )) (18,( -1.328423726e-11; 0.0002545524226; 5.304445015e-14; )) (19,( -2.661228754e-05; -0.0002169453401; 5.198396094e-14; )) (20,( -2.661228294e-05; -0.0002169453521; 5.205621319e-14; )) (21,( 0.0002047102033; 0.0004093043458; 5.341041021e-14; )) (22,( -0.0001781022752; 0.00037170896; 5.302472848e-14; )) 
-2       (0,( -1.252841283e-06; 0.002352160236; 0.005964939879; )) (1,( -1.252841284e-06; 0.002352160236; -0.005964939879; )) (2,( 8.976056654e-06; -0.002343058954; 0.005963333443; )) (3,( 8.976056657e-06; -0.002343058954; -0.005963333443; )) (4,( 1.25284141e-06; -0.002352160236; -0.005964939879; )) (5,( 1.25284141e-06; -0.002352160236; 0.005964939879; )) (6,( -9.15843991e-06; 0.002342510379; -0.005963946127; )) (7,( -9.15843991e-06; 0.002342510379; 0.005963946127; )) (8,( -8.79661128e-06; 0.002342510765; 0.005963945082; )) (9,( -8.796611282e-06; 0.002342510765; -0.005963945082; )) (10,( -0.0008454833594; -0.007262577208; -1.616441247e-16; )) (11,( 0.004626732656; 0.0004180663349; 0.005251087416; )) (12,( 0.004626732656; 0.0004180663349; -0.005251087416; )) (13,( 0.0008975240225; -0.007215279849; -2.329311242e-16; )) (14,( -0.004616801714; 0.0004269202489; -0.005249479735; )) (15,( -0.004616801714; 0.0004269202488; 0.005249479735; )) (16,( 2.803811177e-05; -0.004306485476; 1.829313776e-13; )) (17,( 0.0003830089376; 0.004471510148; 1.841614787e-13; )) (18,( -2.80381131e-05; 0.004306485477; 1.757698455e-13; )) (19,( -0.0003805337599; -0.004468457445; 1.756879606e-13; )) (20,( -0.0003854657216; -0.004468465573; 1.813707809e-13; )) (21,( -0.002542409705; 0.00242746075; 1.130940019e-13; )) (22,( 0.002901778229; 0.002594790491; 1.069906346e-13; )) 
-3       (0,( -2.805256537e-06; 0.001634057699; 0.004419498255; )) (1,( -2.80525654e-06; 0.001634057699; -0.004419498255; )) (2,( 9.848612317e-06; -0.001626238978; 0.004416404321; )) (3,( 9.848612316e-06; -0.001626238978; -0.004416404321; )) (4,( 3.140980559e-06; -0.001634163279; -0.004419380131; )) (5,( 3.140980566e-06; -0.001634163279; 0.004419380131; )) (6,( -0.0007042602083; 0.001732271986; -0.00496310981; )) (7,( -0.0007042602083; 0.001732271986; 0.00496310981; )) (8,( 0.0006847951883; 0.001730376326; 0.004964395482; )) (9,( 0.0006847951883; 0.001730376326; -0.004964395482; )) (10,( 0.0002313606526; -0.00770438643; -7.639851414e-17; )) (11,( 0.003934453509; 0.0005230823809; 0.004705764644; )) (12,( 0.003934453509; 0.0005230823809; -0.004705764644; )) (13,( -0.0001852877387; -0.007664970819; -5.194279188e-17; )) (14,( -0.003921871129; 0.0005316000752; -0.004702174086; )) (15,( -0.003921871129; 0.0005316000752; 0.004702174086; )) (16,( 7.286870581e-05; -0.02161829047; 2.761528564e-13; )) (17,( 0.00039186342; 0.02179944421; 2.4619597e-13; )) (18,( -7.368868366e-05; 0.02161623037; 2.618565303e-13; )) (19,( 0.004054129429; -0.01519161279; 1.978079959e-13; )) (20,( -0.004820923327; -0.01520335978; 2.318699455e-13; )) (21,( 0.001848875661; 0.008996643631; 1.418316441e-13; )) (22,( -0.001525802197; 0.009187900291; 1.526392162e-13; )) 
-4       (0,( -1.394991667e-06; 0.001383783509; 0.004660226781; )) (1,( -1.394991669e-06; 0.001383783509; -0.004660226781; )) (2,( 0.0001156066722; -0.001465385643; 0.004594378657; )) (3,( 0.0001156066722; -0.001465385643; -0.004594378657; )) (4,( -0.0001030743371; -0.001473071813; -0.004597689669; )) (5,( -0.0001030743371; -0.001473071813; 0.004597689669; )) (6,( -0.0005181590144; 0.001607403782; -0.005083155063; )) (7,( -0.0005181590144; 0.001607403782; 0.005083155063; )) (8,( 0.0004982763126; 0.001605409425; 0.00508485165; )) (9,( 0.0004982763127; 0.001605409425; -0.00508485165; )) (10,( 0.0004861019682; -0.007866025439; 1.323796867e-16; )) (11,( 0.004039241535; 0.0006121555496; 0.004768093394; )) (12,( 0.004039241535; 0.0006121555496; -0.004768093394; )) (13,( -0.0004393519886; -0.007826141351; -1.481421669e-15; )) (14,( -0.004027194478; 0.0006206008187; -0.004764750196; )) (15,( -0.004027194478; 0.0006206008186; 0.004764750196; )) (16,( 6.668453503e-05; -0.02310623826; 2.957796756e-13; )) (17,( 0.001393145211; 0.022816721; 3.230294842e-13; )) (18,( -0.001068364457; 0.022625491; 2.647164857e-13; )) (19,( 0.005350110276; -0.01594110488; 2.319054493e-13; )) (20,( -0.006117963; -0.01594857276; 2.152987875e-13; )) (21,( 0.002849615117; 0.009476123164; 1.773956394e-13; )) (22,( -0.002525904164; 0.009664905495; 1.757513465e-13; )) 
-5       (0,( -1.536486488e-06; 0.001431851292; 0.004644294282; )) (1,( -1.536486488e-06; 0.001431851292; -0.004644294282; )) (2,( 0.0001382213823; -0.001515892676; 0.004560844891; )) (3,( 0.0001382213824; -0.001515892676; -0.004560844891; )) (4,( -0.0001255815889; -0.001523638614; -0.004563950118; )) (5,( -0.0001255815888; -0.001523638614; 0.004563950118; )) (6,( -0.0004954259373; 0.001636482384; -0.005056644922; )) (7,( -0.0004954259372; 0.001636482384; 0.005056644922; )) (8,( 0.0004756458773; 0.001634326317; 0.005058514179; )) (9,( 0.0004756458773; 0.001634326317; -0.005058514179; )) (10,( 0.0005927369438; -0.007921162374; 3.120521541e-16; )) (11,( 0.004042503604; 0.000596338086; 0.004745938619; )) (12,( 0.004042503604; 0.000596338086; -0.004745938619; )) (13,( -0.0005457284825; -0.007881201993; 5.923157213e-16; )) (14,( -0.004030479469; 0.0006047691739; -0.004742576858; )) (15,( -0.004030479469; 0.0006047691739; 0.004742576858; )) (16,( 6.793589798e-05; -0.02330253888; 3.279974428e-13; )) (17,( 0.001419268007; 0.02318726119; 3.153409953e-13; )) (18,( -0.001097386312; 0.02299822044; 3.606163394e-13; )) (19,( 0.005376489451; -0.01617963044; 2.601940857e-13; )) (20,( -0.006144004528; -0.01618508197; 2.785394666e-13; )) (21,( 0.003056822507; 0.009683696579; 1.80565265e-13; )) (22,( -0.00273234338; 0.009872041648; 2.186662045e-13; )) 
-6       (0,( -1.544407909e-06; 0.001434242843; 0.004641478931; )) (1,( -1.544407902e-06; 0.001434242843; -0.004641478931; )) (2,( 0.0001406355322; -0.001519660723; 0.004555722623; )) (3,( 0.0001406355322; -0.001519660723; -0.004555722623; )) (4,( -0.0001280328075; -0.001527399749; -0.004558814018; )) (5,( -0.0001280328075; -0.001527399749; 0.004558814018; )) (6,( -0.000503819957; 0.001640166412; -0.005047184731; )) (7,( -0.000503819957; 0.001640166412; 0.005047184731; )) (8,( 0.0004841847572; 0.001638015646; 0.005049017374; )) (9,( 0.0004841847572; 0.001638015646; -0.005049017374; )) (10,( 0.000638536451; -0.007933243011; 3.83219333e-16; )) (11,( 0.004029958169; 0.0005952059312; 0.004740158171; )) (12,( 0.004029958169; 0.0005952059312; -0.004740158171; )) (13,( -0.0005912005207; -0.007893186059; -1.653191431e-15; )) (14,( -0.004018021289; 0.0006036457904; -0.004736826783; )) (15,( -0.004018021289; 0.0006036457904; 0.004736826783; )) (16,( 6.776466392e-05; -0.02331048352; 3.394065174e-13; )) (17,( 0.001418378514; 0.02325497148; 3.109027352e-13; )) (18,( -0.001096072453; 0.0230663059; 3.056208497e-13; )) (19,( 0.005438619226; -0.01634882551; 3.002094108e-13; )) (20,( -0.006207349459; -0.01635486473; 2.23816664e-13; )) (21,( 0.003140041729; 0.009789563305; 2.335602161e-13; )) (22,( -0.002814930645; 0.009977160675; 2.012547224e-13; )) 
+1       (0,( -7.320479285e-05; 7.408347506e-05; 4.880423428e-14; )) (1,( 1.342335531e-13; 0.0004159009504; 4.898629308e-14; )) (2,( -7.7346438e-06; 0.003148061926; -0.004541315449; )) (3,( -7.7346438e-06; 0.003148061926; 0.004541315449; )) (4,( 3.935626781e-15; -0.003481137743; -0.004775631166; )) (5,( 3.589224187e-15; -0.003481137743; 0.004775631166; )) (6,( -2.658244578e-05; 0.0001105406743; 5.057819002e-14; )) (7,( 2.658357517e-05; 0.0004535206899; 5.402365428e-14; )) (8,( 1.211193012e-05; 0.003144845679; -0.004541388184; )) (9,( 1.211193012e-05; 0.003144845679; 0.004541388184; )) (10,( -1.209976513e-05; -0.00347279745; -0.004776346061; )) (11,( -1.209976513e-05; -0.00347279745; 0.004776346061; )) (12,( -4.244828284e-12; 0.0001481651658; 5.448718709e-14; )) (13,( 7.322406482e-05; 0.0004899834393; 4.77844056e-14; )) (14,( 2.607633619e-14; 0.003153190841; -0.00454067414; )) (15,( 2.63558164e-14; 0.003153190841; 0.00454067414; )) (16,( 7.723705504e-06; -0.00347601439; -0.004776272667; )) (17,( 7.723705504e-06; -0.00347601439; 0.004776272667; )) (18,( -0.004535351871; -0.003147783489; 7.48376677e-16; )) (19,( 0.004529995659; 0.0031937042; 8.99462262e-16; )) 
+2       (0,( -0.002651726937; 0.001903396709; 9.066611015e-14; )) (1,( -1.984422968e-05; -0.003129035733; 1.702535514e-13; )) (2,( 0.004634238983; 0.0003714118592; -0.005256904997; )) (3,( 0.004634238983; 0.0003714118592; 0.005256904997; )) (4,( 9.15369824e-07; 0.002077489399; -0.006197870228; )) (5,( 9.15369825e-07; 0.002077489399; 0.006197870228; )) (6,( -0.0003840995235; 0.003957582571; 1.863618317e-13; )) (7,( 0.0003841510171; -0.003299197575; 1.639921939e-13; )) (8,( -9.008728639e-06; -0.002391925657; -0.005970627979; )) (9,( -9.00872864e-06; -0.002391925657; 0.005970627979; )) (10,( 8.982024291e-06; 0.002067855788; -0.006196461431; )) (11,( 8.982024293e-06; 0.002067855788; 0.006196461431; )) (12,( 1.984469275e-05; 0.003787486968; 1.506037887e-13; )) (13,( 0.002658561658; -0.001292143143; 1.190910514e-13; )) (14,( -9.160897635e-07; -0.002401580293; -0.005972048055; )) (15,( -9.160897623e-07; -0.002401580293; 0.005972048055; )) (16,( -0.004636324237; -0.0006974354332; -0.00548729476; )) (17,( -0.004636324237; -0.0006974354333; 0.00548729476; )) (18,( -0.0006126318739; -0.006933318749; -1.212298307e-16; )) (19,( 0.0006099640238; 0.006974109679; 1.965371431e-15; )) 
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