Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in / Register
Toggle navigation
Menu
Open sidebar
OpenDAS
torchani
Commits
74a81f21
Unverified
Commit
74a81f21
authored
Jan 11, 2019
by
Gao, Xiang
Committed by
GitHub
Jan 11, 2019
Browse files
Add xyz files to be used in future tests (#164)
parent
06a6f381
Changes
1000
Hide whitespace changes
Inline
Side-by-side
Showing
20 changed files
with
420 additions
and
0 deletions
+420
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-29.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-29.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-30.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-30.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-31.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-31.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-32.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-32.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-33.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-33.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-34.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-34.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-35.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-35.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-36.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-36.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-37.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-37.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-38.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-38.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-39.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-39.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-40.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-40.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-41.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-41.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-42.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-42.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-43.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-43.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-44.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-44.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-45.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-45.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-46.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-46.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-47.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-47.xyz
+21
-0
tools/generate-unit-test-expect/IRC/IRC07/IRC07-48.xyz
tools/generate-unit-test-expect/IRC/IRC07/IRC07-48.xyz
+21
-0
No files found.
Too many changes to show.
To preserve performance only
1000 of 1000+
files are displayed.
Plain diff
Email patch
tools/generate-unit-test-expect/IRC/IRC07/IRC07-29.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.4359241 0.9502570 0.0680070
C -0.7974740 0.1495170 -0.7275020
C -0.7409670 -1.2037340 -0.8015250
C 1.2077550 -1.9333810 0.0928250
C 2.0958121 -1.2737440 -0.6931260
C 2.1931260 0.1549730 -0.7200890
H 1.0904270 -3.0108509 0.0094610
H 2.6190960 -1.8275670 -1.4710480
H -0.5315340 -1.6898400 -1.7474360
H -0.6111430 0.7769020 -1.5900730
H 0.8000370 -1.4887660 0.9949490
H 0.9787330 0.5789960 0.9788990
H 2.7683699 0.6038380 -1.5280610
H 1.4083490 2.0276120 -0.0699950
H -1.2114930 -1.8151510 -0.0384890
C -1.4177800 0.8466350 0.4077810
O -1.8198390 1.9884410 0.3999520
O -1.5014009 0.0729910 1.5242620
H -1.9466320 0.6269540 2.1855221
tools/generate-unit-test-expect/IRC/IRC07/IRC07-30.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.4512490 0.9558130 0.0733480
C -0.8146010 0.1472760 -0.7342670
C -0.7626390 -1.1997880 -0.8110550
C 1.2282470 -1.9415720 0.1021800
C 2.0970390 -1.2768950 -0.6924920
C 2.1935980 0.1579810 -0.7198340
H 1.1079540 -3.0184259 0.0166600
H 2.6189799 -1.8275000 -1.4736420
H -0.5311990 -1.6894150 -1.7498410
H -0.6097190 0.7789670 -1.5894819
H 0.7984340 -1.4903600 0.9905020
H 0.9765750 0.5819550 0.9742530
H 2.7670889 0.6041380 -1.5306010
H 1.4272810 2.0333200 -0.0636050
H -1.2101190 -1.8165570 -0.0386630
C -1.4209570 0.8463570 0.4077210
O -1.8190620 1.9892190 0.4006820
O -1.5012090 0.0731410 1.5241590
H -1.9433290 0.6273580 2.1873479
tools/generate-unit-test-expect/IRC/IRC07/IRC07-31.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.4665670 0.9614770 0.0788220
C -0.8320650 0.1454900 -0.7411380
C -0.7841000 -1.1967900 -0.8206070
C 1.2482870 -1.9497440 0.1115400
C 2.0987589 -1.2796510 -0.6919770
C 2.1943600 0.1605200 -0.7198080
H 1.1282070 -3.0264871 0.0251790
H 2.6202991 -1.8272949 -1.4755340
H -0.5334260 -1.6887619 -1.7531600
H -0.6111730 0.7808630 -1.5896930
H 0.7990930 -1.4933370 0.9875240
H 0.9765800 0.5861260 0.9709960
H 2.7669151 0.6041560 -1.5326840
H 1.4481820 2.0392351 -0.0566430
H -1.2115920 -1.8177860 -0.0403460
C -1.4246700 0.8461440 0.4075330
O -1.8182740 1.9902750 0.4016650
O -1.5010380 0.0733040 1.5239680
H -1.9392220 0.6279770 2.1894360
tools/generate-unit-test-expect/IRC/IRC07/IRC07-32.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.4818031 0.9671100 0.0843180
C -0.8497210 0.1440390 -0.7480350
C -0.8053300 -1.1945519 -0.8301300
C 1.2679400 -1.9578290 0.1207970
C 2.1009171 -1.2820441 -0.6915000
C 2.1954031 0.1626410 -0.7199280
H 1.1509740 -3.0349071 0.0348320
H 2.6229460 -1.8269290 -1.4767290
H -0.5383840 -1.6879510 -1.7574350
H -0.6154800 0.7825280 -1.5907800
H 0.8017900 -1.4975780 0.9859650
H 0.9785400 0.5913540 0.9690770
H 2.7676880 0.6038780 -1.5343750
H 1.4707381 2.0451691 -0.0492920
H -1.2156410 -1.8189141 -0.0432990
C -1.4288970 0.8460070 0.4071830
O -1.8174820 1.9916101 0.4029310
O -1.5009010 0.0734740 1.5236551
H -1.9342560 0.6288410 2.1917479
tools/generate-unit-test-expect/IRC/IRC07/IRC07-33.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.4969660 0.9726270 0.0897670
C -0.8675260 0.1428120 -0.7549130
C -0.8263240 -1.1929270 -0.8395680
C 1.2872421 -1.9657270 0.1298530
C 2.1034961 -1.2841390 -0.6909870
C 2.1967010 0.1643890 -0.7201180
H 1.1757990 -3.0434790 0.0452560
H 2.6267271 -1.8264090 -1.4773030
H -0.5460500 -1.6870300 -1.7626580
H -0.6224270 0.7839360 -1.5927230
H 0.8062680 -1.5029840 0.9857200
H 0.9822120 0.5974620 0.9683530
H 2.7691920 0.6033020 -1.5357600
H 1.4945329 2.0509720 -0.0417790
H -1.2217770 -1.8200060 -0.0471930
C -1.4335650 0.8459630 0.4066900
O -1.8166950 1.9932030 0.4044800
O -1.5008130 0.0736490 1.5231880
H -1.9284360 0.6299450 2.1942389
tools/generate-unit-test-expect/IRC/IRC07/IRC07-34.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.5121090 0.9779940 0.0951410
C -0.8855130 0.1417230 -0.7617650
C -0.8470510 -1.1918041 -0.8488920
C 1.3061420 -1.9733690 0.1386460
C 2.1064961 -1.2859930 -0.6903630
C 2.1982620 0.1658060 -0.7203250
H 1.2023000 -3.0520411 0.0561730
H 2.6314640 -1.8257591 -1.4773260
H -0.5562430 -1.6860861 -1.7687629
H -0.6318190 0.7850700 -1.5955030
H 0.8122400 -1.5094590 0.9867120
H 0.9874960 0.6043350 0.9687580
H 2.7712109 0.6024320 -1.5369610
H 1.5192360 2.0565500 -0.0343340
H -1.2295420 -1.8211240 -0.0518040
C -1.4386081 0.8460170 0.4060530
O -1.8159100 1.9950340 0.4063130
O -1.5007890 0.0738190 1.5225440
H -1.9217860 0.6312680 2.1968579
tools/generate-unit-test-expect/IRC/IRC07/IRC07-35.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.5272940 0.9831920 0.1004350
C -0.9037580 0.1407060 -0.7686050
C -0.8674840 -1.1911250 -0.8580530
C 1.3246280 -1.9806750 0.1471280
C 2.1099060 -1.2876320 -0.6895540
C 2.2001009 0.1669450 -0.7205070
H 1.2299891 -3.0603981 0.0672710
H 2.6370080 -1.8250090 -1.4768120
H -0.5686610 -1.6851840 -1.7756370
H -0.6434920 0.7859200 -1.5990950
H 0.8193110 -1.5168190 0.9887250
H 0.9944020 0.6117110 0.9702260
H 2.7735109 0.6012720 -1.5381340
H 1.5444570 2.0618401 -0.0271600
H -1.2385130 -1.8223470 -0.0569110
C -1.4439640 0.8461670 0.4052760
O -1.8151140 1.9970710 0.4084200
O -1.5008399 0.0739700 1.5217021
H -1.9143670 0.6327810 2.1995361
tools/generate-unit-test-expect/IRC/IRC07/IRC07-36.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.5423310 0.9880830 0.1055590
C -0.9221530 0.1397640 -0.7753840
C -0.8877740 -1.1907860 -0.8670540
C 1.3428490 -1.9876260 0.1553470
C 2.1137829 -1.2890770 -0.6885230
C 2.2022591 0.1678700 -0.7206440
H 1.2585430 -3.0684290 0.0784740
H 2.6433079 -1.8241640 -1.4757990
H -0.5832570 -1.6843280 -1.7832320
H -0.6574280 0.7865010 -1.6035100
H 0.8273890 -1.5244280 0.9914280
H 1.0028360 0.6190930 0.9726230
H 2.7759430 0.5998890 -1.5393900
H 1.5697700 2.0667150 -0.0202460
H -1.2483330 -1.8237031 -0.0623280
C -1.4495940 0.8464150 0.4043760
O -1.8142860 1.9992959 0.4107960
O -1.5009830 0.0740830 1.5206400
H -1.9062001 0.6344420 2.2022350
tools/generate-unit-test-expect/IRC/IRC07/IRC07-37.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.5573790 0.9926000 0.1105940
C -0.9408970 0.1388330 -0.7821480
C -0.9079270 -1.1906780 -0.8757780
C 1.3607301 -1.9940979 0.1632480
C 2.1181991 -1.2903980 -0.6872900
C 2.2047811 0.1686060 -0.7207520
H 1.2872241 -3.0759239 0.0897660
H 2.6503241 -1.8232840 -1.4743850
H -0.5999240 -1.6835110 -1.7913680
H -0.6735700 0.7867880 -1.6087130
H 0.8363770 -1.5316150 0.9944910
H 1.0125710 0.6262020 0.9757390
H 2.7783771 0.5983710 -1.5408260
H 1.5944980 2.0710990 -0.0136700
H -1.2585710 -1.8251020 -0.0677320
C -1.4553781 0.8467580 0.4033820
O -1.8134080 2.0016589 0.4133960
O -1.5012280 0.0741370 1.5193570
H -1.8974710 0.6361650 2.2048700
tools/generate-unit-test-expect/IRC/IRC07/IRC07-38.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.5724320 0.9967280 0.1155610
C -0.9600410 0.1379350 -0.7889110
C -0.9279690 -1.1907510 -0.8841650
C 1.3782510 -2.0000401 0.1708180
C 2.1231849 -1.2916090 -0.6858650
C 2.2077279 0.1691870 -0.7208060
H 1.3155810 -3.0827780 0.1008530
H 2.6579449 -1.8224460 -1.4726330
H -0.6185410 -1.6828070 -1.7998880
H -0.6920230 0.7868170 -1.6147580
H 0.8459420 -1.5387760 0.9979580
H 1.0233240 0.6331290 0.9794670
H 2.7807260 0.5968020 -1.5424989
H 1.6184610 2.0749891 -0.0075970
H -1.2688700 -1.8264760 -0.0728640
C -1.4612670 0.8471760 0.4023070
O -1.8124450 2.0041180 0.4161730
O -1.5015610 0.0741070 1.5178620
H -1.8883140 0.6378640 2.2073879
tools/generate-unit-test-expect/IRC/IRC07/IRC07-39.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.5873240 1.0004690 0.1203840
C -0.9795340 0.1371010 -0.7956620
C -0.9479660 -1.1909490 -0.8922010
C 1.3954360 -2.0054951 0.1780680
C 2.1288049 -1.2927140 -0.6841990
C 2.2110920 0.1696410 -0.7207810
H 1.3435860 -3.0890200 0.1115110
H 2.6661949 -1.8216460 -1.4705230
H -0.6392050 -1.6822240 -1.8087590
H -0.7126800 0.7866840 -1.6215620
H 0.8558650 -1.5459300 1.0017250
H 1.0352780 0.6397260 0.9839240
H 2.7828960 0.5952410 -1.5444220
H 1.6414610 2.0784090 -0.0021030
H -1.2790890 -1.8277479 -0.0776010
C -1.4672230 0.8476650 0.4011620
O -1.8113650 2.0066590 0.4191060
O -1.5019540 0.0739610 1.5161430
H -1.8787700 0.6394470 2.2097650
tools/generate-unit-test-expect/IRC/IRC07/IRC07-40.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.6021830 1.0037971 0.1251280
C -0.9994950 0.1363030 -0.8024360
C -0.9679040 -1.1912760 -0.8998600
C 1.4121020 -2.0103350 0.1849730
C 2.1350999 -1.2937280 -0.6822590
C 2.2149570 0.1699990 -0.7206670
H 1.3707870 -3.0945170 0.1218650
H 2.6752150 -1.8209430 -1.4679290
H -0.6616530 -1.6818640 -1.8178120
H -0.7356160 0.7863710 -1.6291300
H 0.8659500 -1.5523911 1.0054719
H 1.0474200 0.6455330 0.9882940
H 2.7851310 0.5937250 -1.5464669
H 1.6633530 2.0813820 0.0030260
H -1.2889680 -1.8289160 -0.0818150
C -1.4732370 0.8482090 0.3999450
O -1.8101280 2.0092621 0.4221790
O -1.5023670 0.0736570 1.5141799
H -1.8688149 0.6408050 2.2120039
tools/generate-unit-test-expect/IRC/IRC07/IRC07-41.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.6167300 1.0065970 0.1296770
C -1.0198160 0.1356050 -0.8092070
C -0.9880260 -1.1916060 -0.9072020
C 1.4283950 -2.0145471 0.1916450
C 2.1420431 -1.2946610 -0.6800890
C 2.2194159 0.1702740 -0.7204330
H 1.3968520 -3.0992429 0.1319990
H 2.6849079 -1.8203810 -1.4649180
H -0.6853450 -1.6817110 -1.8267670
H -0.7600070 0.7860210 -1.6371340
H 0.8763540 -1.5579680 1.0092230
H 1.0600760 0.6505160 0.9928160
H 2.7877331 0.5923180 -1.5484250
H 1.6839020 2.0838349 0.0078420
H -1.2986560 -1.8298550 -0.0855430
C -1.4792759 0.8487780 0.3986550
O -1.8087080 2.0118830 0.4253480
O -1.5027750 0.0731730 1.5119900
H -1.8585740 0.6418730 2.2140579
tools/generate-unit-test-expect/IRC/IRC07/IRC07-42.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.6307640 1.0088290 0.1339760
C -1.0403759 0.1350390 -0.8159510
C -1.0083870 -1.1919070 -0.9142290
C 1.4443650 -2.0181351 0.1980830
C 2.1497281 -1.2955340 -0.6776910
C 2.2244439 0.1704430 -0.7200810
H 1.4217401 -3.1032190 0.1418510
H 2.6952150 -1.8199821 -1.4615990
H -0.7102820 -1.6817560 -1.8355809
H -0.7856660 0.7856700 -1.6454930
H 0.8872660 -1.5627490 1.0130990
H 1.0742320 0.6547520 0.9982470
H 2.7902310 0.5910720 -1.5505680
H 1.7026581 2.0857351 0.0120490
H -1.3084190 -1.8304840 -0.0888370
C -1.4853110 0.8493740 0.3973100
O -1.8070810 2.0145171 0.4286010
O -1.5032120 0.0725210 1.5095870
H -1.8481530 0.6426550 2.2158971
tools/generate-unit-test-expect/IRC/IRC07/IRC07-43.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.6443280 1.0105391 0.1380740
C -1.0610710 0.1345980 -0.8226100
C -1.0290051 -1.1921530 -0.9209550
C 1.4600890 -2.0211539 0.2043190
C 2.1581531 -1.2963510 -0.6750840
C 2.2298830 0.1705250 -0.7196850
H 1.4455290 -3.1065230 0.1514140
H 2.7060800 -1.8197240 -1.4580441
H -0.7365860 -1.6819390 -1.8443069
H -0.8121270 0.7853460 -1.6539860
H 0.8986200 -1.5667970 1.0170710
H 1.0893919 0.6581120 1.0042540
H 2.7922471 0.5900190 -1.5531040
H 1.7192990 2.0871520 0.0155570
H -1.3183610 -1.8308090 -0.0917770
C -1.4912510 0.8499930 0.3959370
O -1.8052130 2.0171440 0.4318980
O -1.5037390 0.0717110 1.5070090
H -1.8377481 0.6431560 2.2174950
tools/generate-unit-test-expect/IRC/IRC07/IRC07-44.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.6572130 1.0116900 0.1419080
C -1.0817500 0.1343510 -0.8291240
C -1.0499240 -1.1922830 -0.9273810
C 1.4756351 -2.0236931 0.2103750
C 2.1673441 -1.2971250 -0.6722520
C 2.2356720 0.1705340 -0.7192730
H 1.4685700 -3.1092730 0.1608390
H 2.7177839 -1.8196040 -1.4540750
H -0.7645460 -1.6821890 -1.8530040
H -0.8401490 0.7850410 -1.6628580
H 0.9098770 -1.5701590 1.0207720
H 1.1045340 0.6605380 1.0102350
H 2.7939961 0.5891930 -1.5558510
H 1.7338390 2.0880721 0.0184890
H -1.3282580 -1.8307970 -0.0942900
C -1.4969950 0.8506620 0.3945730
O -1.8030370 2.0197740 0.4352400
O -1.5043490 0.0707200 1.5042570
H -1.8273270 0.6433250 2.2188859
tools/generate-unit-test-expect/IRC/IRC07/IRC07-45.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.6695690 1.0124600 0.1455180
C -1.1026890 0.1342100 -0.8355620
C -1.0709250 -1.1923300 -0.9335110
C 1.4907500 -2.0257511 0.2161730
C 2.1772189 -1.2978700 -0.6691560
C 2.2417159 0.1704840 -0.7188340
H 1.4907820 -3.1114881 0.1702490
H 2.7307651 -1.8196369 -1.4492790
H -0.7941320 -1.6824419 -1.8617440
H -0.8698480 0.7847480 -1.6720270
H 0.9199080 -1.5726939 1.0234320
H 1.1194800 0.6621340 1.0159830
H 2.7958331 0.5885290 -1.5585330
H 1.7465700 2.0886681 0.0209910
H -1.3375400 -1.8305370 -0.0963350
C -1.5024680 0.8513450 0.3932400
O -1.8004930 2.0223629 0.4385900
O -1.5049260 0.0695560 1.5013920
H -1.8168190 0.6431620 2.2201159
tools/generate-unit-test-expect/IRC/IRC07/IRC07-46.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.6812880 1.0128870 0.1488330
C -1.1237420 0.1341730 -0.8418660
C -1.0920269 -1.1923180 -0.9394680
C 1.5051920 -2.0273170 0.2216380
C 2.1879461 -1.2985830 -0.6656000
C 2.2478409 0.1703830 -0.7184760
H 1.5123720 -3.1131780 0.1799230
H 2.7457740 -1.8198529 -1.4430110
H -0.8252870 -1.6826510 -1.8706220
H -0.9010150 0.7845340 -1.6813160
H 0.9280510 -1.5743970 1.0246370
H 1.1353050 0.6630420 1.0222050
H 2.7969699 0.5879750 -1.5616890
H 1.7573330 2.0889709 0.0227910
H -1.3462330 -1.8301530 -0.0981470
C -1.5077209 0.8519970 0.3919460
O -1.7975060 2.0248990 0.4419720
O -1.5053940 0.0682290 1.4984540
H -1.8059310 0.6427490 2.2212570
tools/generate-unit-test-expect/IRC/IRC07/IRC07-47.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.6923380 1.0130390 0.1518270
C -1.1451520 0.1341610 -0.8481110
C -1.1130821 -1.1922981 -0.9452970
C 1.5186390 -2.0283811 0.2266080
C 2.1996961 -1.2992160 -0.6613730
C 2.2540081 0.1702800 -0.7182060
H 1.5334030 -3.1143279 0.1899330
H 2.7636001 -1.8202140 -1.4345760
H -0.8568700 -1.6828500 -1.8793679
H -0.9327950 0.7844160 -1.6904260
H 0.9335570 -1.5753520 1.0239080
H 1.1514180 0.6633050 1.0284970
H 2.7974589 0.5875300 -1.5652730
H 1.7657710 2.0890491 0.0237670
H -1.3546690 -1.8297350 -0.0999670
C -1.5127439 0.8525860 0.3906890
O -1.7939481 2.0273731 0.4454290
O -1.5057100 0.0667390 1.4954751
H -1.7945610 0.6421210 2.2223260
tools/generate-unit-test-expect/IRC/IRC07/IRC07-48.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.7029830 1.0132300 0.1545030
C -1.1670440 0.1339620 -0.8542720
C -1.1338750 -1.1924770 -0.9509560
C 1.5304281 -2.0287731 0.2307950
C 2.2124791 -1.2996711 -0.6562920
C 2.2602761 0.1702520 -0.7179510
H 1.5531840 -3.1147521 0.2001440
H 2.7848179 -1.8206400 -1.4232900
H -0.8881980 -1.6831861 -1.8878320
H -0.9654490 0.7841490 -1.6993730
H 0.9352600 -1.5753070 1.0204370
H 1.1675940 0.6636390 1.0347430
H 2.7974620 0.5871170 -1.5692060
H 1.7724810 2.0891609 0.0237160
H -1.3625180 -1.8295720 -0.1017880
C -1.5175840 0.8529790 0.3894470
O -1.7896121 2.0297120 0.4489400
O -1.5058841 0.0650280 1.4924800
H -1.7824540 0.6413260 2.2233520
Prev
1
…
39
40
41
42
43
44
45
46
47
…
50
Next
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment