Index: tests/Python/AllActions/options.dat
===================================================================
--- tests/Python/AllActions/options.dat	(revision 560cbfdc6f64a3ba2d8d199f06984d8ea1f79247)
+++ tests/Python/AllActions/options.dat	(revision 55e1bc203062d6ce285fbba9c783e28963932633)
@@ -78,4 +78,5 @@
 fragment-molecule	"./"
 fragment-path	"test/"
+fragment-resultfile	"results.dat"
 grid-level	"5"
 homology-file	"homology.dat"
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Energy.dat
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Energy.dat	(revision 55e1bc203062d6ce285fbba9c783e28963932633)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Energy.dat	(revision 55e1bc203062d6ce285fbba9c783e28963932633)
@@ -0,0 +1,7 @@
+level	energy_total	energy_nuclear_repulsion	energy_electron_coulomb	energy_electron_exchange	energy_correlation	energy_overlap	energy_kinetic	energy_hcore
+1	-281.2627083	94.05229509	228.3129225	-45.95236235	0	35	140.7333804	-557.6755635
+2	-274.276615	186.936482	317.511478	-41.99398089	0	29	137.3925185	-736.7305941
+3	-274.2858348	245.6161138	376.1885014	-41.98919566	0	29	137.3994392	-854.1012543
+4	-274.2837937	277.2407282	407.8697974	-41.99295075	0	29	137.405673	-917.4013686
+5	-274.2835292	296.2312348	426.875947	-41.99349257	0	29	137.4070847	-955.3972184
+6	-274.2835216	306.3476892	437.0003261	-41.99342776	0	29	137.4072927	-975.6381091
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Forces.dat
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Forces.dat	(revision 55e1bc203062d6ce285fbba9c783e28963932633)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Forces.dat	(revision 55e1bc203062d6ce285fbba9c783e28963932633)
@@ -0,0 +1,7 @@
+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; )) 
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Times.dat
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Times.dat	(revision 55e1bc203062d6ce285fbba9c783e28963932633)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Times.dat	(revision 55e1bc203062d6ce285fbba9c783e28963932633)
@@ -0,0 +1,7 @@
+level	times_total_walltime	times_total_cputime	times_gather_walltime	times_gather_cputime
+1	2.288519144	2.27614	0.3635995388	0.364023
+2	21.36295533	21.341332	2.600554228	2.600162
+3	93.95554757	93.861864	9.729906321	9.720607
+4	235.1954765	235.022686	24.5949192	24.581534
+5	468.4506087	468.125253	47.86143494	47.830986
+6	741.1165607	740.586281	74.98286104	74.94468
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentResults.dat
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentResults.dat	(revision 55e1bc203062d6ce285fbba9c783e28963932633)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentResults.dat	(revision 55e1bc203062d6ce285fbba9c783e28963932633)
@@ -0,0 +1,55 @@
+22 serialization::archive 9 0 0 0 0 0 0 0 27 0 1 0 16 1 0 17 1 0 18 1 0 19 1 0 20 1 0 21 1 0 22 2 0 16 17 2 0 16 18 2 0 17 19 2 0 18 20 2 0 19 21 2 0 20 22 3 0 16 17 18 3 0 16 17 19 3 0 16 18 20 3 0 17 19 21 3 0 18 20 22 4 0 16 17 18 19 4 0 16 17 18 20 4 0 16 17 19 21 4 0 16 18 20 22 5 0 16 17 18 19 20 5 0 16 17 18 19 21 5 0 16 17 18 20 22 6 0 16 17 18 19 20 21 6 0 16 17 18 19 20 22 27 0 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 6 6 27 0 6 0 7 6 5 4 3 2 6 0 7 0 0 1 2 3 4 5 6 6 0 7 8 9 10 11 12 5 0 13 14 15 16 17 4 0 18 19 20 21 3 0 22 23 24 2 0 25 26 27 0 5 0 0 1 16 -1 -1 5 0 2 3 17 -1 -1 5 0 4 5 18 -1 -1 5 0 6 7 19 -1 -1 5 0 8 9 20 -1 -1 5 0 10 11 12 21 -1 5 0 13 14 15 22 -1 8 0 0 1 2 3 16 17 -1 -1 8 0 0 1 4 5 16 18 -1 -1 8 0 2 3 6 7 17 19 -1 -1 8 0 4 5 8 9 18 20 -1 -1 8 0 6 7 10 11 12 19 21 -1 8 0 8 9 13 14 15 20 22 -1 11 0 0 1 2 3 4 5 16 17 18 -1 -1 11 0 0 1 2 3 6 7 16 17 19 -1 -1 11 0 0 1 4 5 8 9 16 18 20 -1 -1 11 0 2 3 6 7 10 11 12 17 19 21 -1 11 0 4 5 8 9 13 14 15 18 20 22 -1 14 0 0 1 2 3 4 5 6 7 16 17 18 19 -1 -1 14 0 0 1 2 3 4 5 8 9 16 17 18 20 -1 -1 14 0 0 1 2 3 6 7 10 11 12 16 17 19 21 -1 14 0 0 1 4 5 8 9 13 14 15 16 18 20 22 -1 17 0 0 1 2 3 4 5 6 7 8 9 16 17 18 19 20 -1 -1 17 0 0 1 2 3 4 5 6 7 10 11 12 16 17 18 19 21 -1 17 0 0 1 2 3 4 5 8 9 13 14 15 16 17 18 20 22 -1 20 0 0 1 2 3 4 5 6 7 8 9 10 11 12 16 17 18 19 20 21 -1 20 0 0 1 2 3 4 5 6 7 8 9 13 14 15 16 17 18 19 20 22 -1 27 0 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 14 14 14 14 17 17 17 20 20 27 0 20 0 0 0 0 0 7 0 0 6 0 0 5 0 0 4 0 0 3 0 0 2 20 0 0 0 0 0 0 0 0 0 7 0 0 1 2 3 4 5 6 0 0 0 0 6 0 7 8 9 10 11 12 0 0 0 0 5 0 13 14 15 16 17 0 0 0 0 4 0 18 19 20 21 0 0 0 0 3 0 22 23 24 0 0 0 0 2 0 25 26 0 0 27 0 0 0 15 0 0 -40.18038815904405 13.436405479666616 32.616502509973081 -6.5646700985012405 0 4.9999999999999982 20.104851801591643 -79.668626050182453 17 0 -11.207469019194468 -0.9458907259328514 -0.54312215622693349 -0.54308316789032818 -0.54291552315593172 0.25464397018600815 0.32313954579263338 0.32320181626430894 0.32321568647551352 0.74361700537422049 0.74361747202397743 0.74365654607921317 1.2252842442908081 1.2255238095281804 1.225607574243349 1.2393587184145682 1.3271897355917577 0 0 5 0 3 0 7.3854821997648701e-14 -0.003176799919502038 0.0045386510449814121 3 0 7.3975358174174777e-14 -0.0031767999195004837 -0.0045386510449829665 3 0 -1.365030831423919e-11 -0.00025455242234358622 5.1148561656352281e-14 3 0 -0.0045483997473607651 0.0033040761260718643 6.2228427926084398e-16 3 0 0.004548399760780697 0.0033040761353371195 5.6436364718613443e-16 1 0
+0 1 0
+1 0 0 0 36.426358155847325 36.426358155847325 36.426358155847325 5 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 0.33272886276245117 0.33201999999999998 0 0.051603078842163086 0.052003000000000021 0 16 -40.180388196491656 13.436405423151372 32.6165025009198 -6.5646701111255492 0 5.0000000000000284 20.104851801090675 -79.668626009437148 17 0 -11.207469016499861 -0.94589071706058059 -0.54312181187561759 -0.54304440313964186 -0.54295464513621039 0.25464397721450138 0.32315136600840194 0.32318655499990961 0.3232191560357407 0.74361844781487163 0.74362662182119976 0.74364590926514951 1.2253314539333813 1.2254757730482224 1.2256084194284425 1.2393587523350065 1.3271896484010224 5 0 3 0 -1.2108969316159714e-05 0.0031684538009992824 0.0045393660151096249 3 0 -1.2108969316448247e-05 0.0031684538009988383 -0.0045393660151085147 3 0 2.6612287554307699e-05 0.00021694534030621037 5.2574195446213383e-14 3 0 0.004571620657162434 -0.0032859392661874764 8.5945198196640446e-16 3 0 -0.0045740150061739371 -0.0032679136759945493 6.5246702315777537e-16
+2
+3 0 0 0 36.426358155847325 36.426358155847325 36.426358155847325 5 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 0.32758712768554688 0.32401999999999997 0 0.050985813140869141 0.052003000000000021 0 17 -40.180388159044277 13.436405479666618 32.616502509973309 -6.5646700985012778 0 5.0000000000000107 20.104851801591813 -79.668626050182823 17 0 -11.207469019194701 -0.94589072593287993 -0.54312215622695337 -0.54308316789034683 -0.54291552315595859 0.25464397018605589 0.32313954579266224 0.32320181626432049 0.32321568647554594 0.74361700537421815 0.74361747202399209 0.74365654607918452 1.225284244290842 1.2255238095281638 1.2256075742433401 1.2393587184145698 1.3271897355914615 5 0 3 0 7.2983096345916043e-14 0.003176799919502038 -0.0045386510449780815 3 0 7.2840903230994569e-14 0.0031767999195000396 0.0045386510449729744 3 0 -1.3284237262729121e-11 0.00025455242256064046 5.3044450153979427e-14 3 0 -0.0045483997473514393 -0.0033040761260612062 1.2681817286514278e-15 3 0 0.004548399760776034 -0.0033040761353220205 1.0097508692679143e-15
+4
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+50
+51 0 0 0 36.426358155847325 36.426358155847325 36.426358155847325 5 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 136.02419996261597 135.98449900000003 0 13.569527149200439 13.564846999999986 0 41 -235.26624554400001 246.39985178249503 358.46384823231961 -36.088404132543936 0 25.000000000000274 117.85577875834709 -804.04154142616562 82 0 -11.213748168048063 -11.213741336723436 -11.211804872360092 -11.211226732809383 -11.207391225108708 -11.20734263112629 -1.0933729520219222 -1.0417072216139343 -0.96269564907059624 -0.86873761035590624 -0.79547341528046722 -0.78915861023481981 -0.66080645088876444 -0.61643536025671852 -0.59298692600050862 -0.5784748439895584 -0.55635281350455335 -0.52249684233704763 -0.51572670801877862 -0.50062466071792477 -0.47728351048914891 -0.46910057064818106 -0.46337537111880245 -0.45966029872841485 -0.41560185308238717 0.22459628051728889 0.24167336537868922 0.26181898203139281 0.2744414381427841 0.28019588636950521 0.31287990640604918 0.3194110983935961 0.32134168136363195 0.34090795796455925 0.34473873847822739 0.34538396408297134 0.34775830606940344 0.36994011607682936 0.37466665149262779 0.39485594235405325 0.39820980959688179 0.44899712743880421 0.45355908329097849 0.47571957540942689 0.71019140324562091 0.74365180588615287 0.76668504908120738 0.78109999743088787 0.78938033158359278 0.81212469840338397 0.82870058072791786 0.86766191497095002 0.88989831561536936 0.90726298515216774 0.97307548010179645 0.97391695376466647 1.005848511877006 1.0429850366146263 1.0604709308277072 1.0863461713486975 1.1138838089091077 1.1687411888113866 1.186467081828966 1.2138241533676322 1.2224444137330153 1.2249897788982633 1.2400350465182512 1.2561911607911709 1.269762377851624 1.2741505777239905 1.2827709378006171 1.2914235599332777 1.2996385955910565 1.3009793562357483 1.3380282564690518 1.3604522066896076 1.589571504466297 1.6472534519286248 1.6873789372956505 1.7309413070980395 1.8140639006071382 2.1270902367869331 20 0 3 0 0.00012104496852381741 0.001508901285365738 0.004584861516746308 3 0 0.00012104496852620439 0.001508901285335984 -0.0045848615167431994 3 0 -0.00047156073051340952 -0.0016374282019553377 0.0050542435477689551 3 0 -0.00047156073050974578 -0.001637428201932245 -0.0050542435478200254 3 0 -0.00012078543893273563 -0.0015090653758584871 -0.0045847080886787239 3 0 -0.00012078543893864757 -0.0015090653758575989 0.0045847080887257974 3 0 0.004008720741944638 -0.00059754349945895235 -0.0047376592469769996 3 0 0.0040087207419427506 -0.00059754349944340923 0.0047376592469503542 3 0 0.00047162701404146468 0.0016368798761363657 0.0050548114962731816 3 0 0.00047162701403813401 0.0016368798761301484 -0.0050548114962420954 3 0 -0.0005912005206991644 -0.0078931860589219749 -1.6531914313103288e-15 3 0 -0.0040180212892605982 0.00060364579043015176 -0.0047368267826364274 3 0 -0.0040180212892678147 0.00060364579043015176 0.0047368267826599642 3 0 0.00090777130757258018 -0.022795685522521481 2.9325596396833363e-13 3 0 0.006121625506069428 0.016252475757113305 2.7298547835770588e-13 3 0 -0.00090868768384366749 0.022794074805849829 2.7162703518545053e-13 3 0 0.0026127482050353201 -0.0098227257124949841 2.368063566387044e-13 3 0 -0.0061238165965233904 -0.016248779923828005 2.2988891121551182e-13 3 0 -0.0028149306445692801 0.0099771606747276476 2.0125472235104767e-13 3 0 0.00081443989712814968 0.0077258862336035961 -5.7836291277115049e-16
+52
+53 0 0 0 36.426358155847325 36.426358155847325 36.426358155847325 5 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 136.64175200462341 136.47652899999991 0 13.551898956298828 13.54884699999991 0 0 0 0 0
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at	(revision 55e1bc203062d6ce285fbba9c783e28963932633)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at	(revision 55e1bc203062d6ce285fbba9c783e28963932633)
@@ -0,0 +1,31 @@
+#
+#    MoleCuilder - creates and alters molecular systems
+#    Copyright (C) 2013 University of Bonn
+#
+#    This program is free software: you can redistribute it and/or modify
+#    it under the terms of the GNU General Public License as published by
+#    the Free Software Foundation, either version 3 of the License, or
+#    (at your option) any later version.
+#
+#    This program is distributed in the hope that it will be useful,
+#    but WITHOUT ANY WARRANTY; without even the implied warranty of
+#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+#    GNU General Public License for more details.
+#
+#    You should have received a copy of the GNU General Public License
+#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+#
+### fragment the molecule and check the number of configs
+
+AT_SETUP([Fragmentation - Analyse fragmentation results])
+AT_KEYWORDS([fragmentation analyse-fragment-results])
+
+file=BondFragmentResults.dat
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder --analyse-fragment-results --fragment-resultfile $file], 0, [ignore], [ignore])
+AT_CHECK([output=BondFragment_Energy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/$output], 0, [ignore], [ignore])
+AT_CHECK([output=BondFragment_Forces.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/$output], 0, [ignore], [ignore])
+AT_CHECK([output=BondFragment_Times.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/$output], 0, [ignore], [ignore])
+
+AT_CLEANUP
Index: tests/regression/Fragmentation/testsuite-fragmentation.at
===================================================================
--- tests/regression/Fragmentation/testsuite-fragmentation.at	(revision 560cbfdc6f64a3ba2d8d199f06984d8ea1f79247)
+++ tests/regression/Fragmentation/testsuite-fragmentation.at	(revision 55e1bc203062d6ce285fbba9c783e28963932633)
@@ -21,4 +21,7 @@
 m4_include([Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at])
 
+# check analysis
+m4_include([Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at])
+
 # check whether parsing of BondFragment files and re-rwriting config files is working (exit code is 2 as we don't need to continue wrt to ...OrderAtSite)
 m4_include([Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at])
Index: tests/regression/Makefile.am
===================================================================
--- tests/regression/Makefile.am	(revision 560cbfdc6f64a3ba2d8d199f06984d8ea1f79247)
+++ tests/regression/Makefile.am	(revision 55e1bc203062d6ce285fbba9c783e28963932633)
@@ -72,4 +72,5 @@
 	$(srcdir)/Filling/SuspendInWater/testsuite-suspend-in-water.at \
 	$(srcdir)/Fragmentation/testsuite-fragmentation.at \
+	$(srcdir)/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at \
 	$(srcdir)/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at \
 	$(srcdir)/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at \
