| Previous changeset 12:4fff93efc0f9 (2021-10-07) Next changeset 14:8a839e6a1e3e (2022-01-27) |
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Commit message:
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f6acbf6f5875904c5b0c69445da0bf44932611c6" |
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added:
test-data/cid1.inpcrd test-data/cid1.prmtop |
| b |
| diff -r 4fff93efc0f9 -r c280abd461a6 test-data/cid1.inpcrd --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cid1.inpcrd Tue Nov 30 09:58:56 2021 +0000 |
| b |
| @@ -0,0 +1,23 @@ +default_name + 42 + 413.7160000 -23.8940000 73.9880000 413.0110000 -23.1360000 73.0600000 + 410.4130000 -22.8270000 77.7640000 413.0830000 -24.9950000 74.5420000 + 411.1680000 -24.6150000 73.3300000 412.1350000 -21.4560000 78.2360000 + 411.7120000 -23.4970000 72.7190000 411.3590000 -22.4680000 78.7560000 + 410.6390000 -22.0230000 76.6690000 409.9160000 -22.0060000 75.3710000 + 410.3560000 -20.6120000 70.7060000 411.2760000 -21.2970000 69.7140000 + 410.9200000 -22.6950000 71.7140000 410.7700000 -21.2020000 72.0480000 + 411.0860000 -23.8010000 69.4340000 409.7500000 -20.9270000 73.1430000 + 411.8220000 -25.3760000 74.2360000 411.6890000 -21.1940000 76.9670000 + 410.3570000 -21.0800000 74.4240000 411.5380000 -22.6710000 70.3070000 + 408.9730000 -22.7740000 75.2000000 411.4870000 -23.1760000 80.2920000 + 414.7300000 -23.6320000 74.2690000 413.4810000 -22.2670000 72.6080000 + 409.6480000 -23.5890000 77.8390000 413.5900000 -25.6180000 75.2710000 + 410.1590000 -24.9450000 73.1040000 412.9630000 -20.8980000 78.6520000 + 410.4620000 -19.5230000 70.6760000 409.3110000 -20.8540000 70.4760000 + 410.8360000 -21.3960000 68.7180000 412.2480000 -20.7980000 69.6480000 + 409.9150000 -23.1650000 71.6000000 411.7370000 -20.7780000 72.3500000 + 410.0030000 -23.7210000 69.3180000 411.5930000 -23.7040000 68.4720000 + 411.3590000 -24.7350000 69.9290000 408.9340000 -21.6350000 73.0500000 + 409.3820000 -19.9130000 73.0430000 412.0760000 -20.4940000 76.3480000 + 411.1120000 -20.4360000 74.6780000 412.5590000 -22.7580000 70.4090000 |
| b |
| diff -r 4fff93efc0f9 -r c280abd461a6 test-data/cid1.prmtop --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cid1.prmtop Tue Nov 30 09:58:56 2021 +0000 |
| b |
| b'@@ -0,0 +1,402 @@\n+%VERSION VERSION_STAMP = V0001.000 DATE = 11/24/21 10:22:01 \n+%FLAG TITLE \n+%FORMAT(20a4) \n+default_name \n+%FLAG POINTERS \n+%FORMAT(10I8) \n+ 42 11 20 24 46 33 89 56 0 0\n+ 240 1 24 33 56 23 41 20 17 0\n+ 0 0 0 0 0 0 0 0 42 0\n+ 0\n+%FLAG ATOM_NAME \n+%FORMAT(20a4) \n+C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 N17 N18 N19 N20 \n+O21 CL22H23 H24 H25 H26 H27 H28 H29 H30 H31 H32 H33 H34 H35 H36 H37 H38 H39 H40 \n+H41 H42 \n+%FLAG CHARGE \n+%FORMAT(5E16.8) \n+ -4.30592949E+00 -1.43956170E+00 -1.23911640E+00 8.03967876E+00 7.94856726E+00\n+ -1.60902909E+00 -5.47762338E+00 -1.52338428E+00 -4.18930677E+00 1.31874785E+01\n+ -1.81129662E+00 1.98258624E+00 3.58614864E+00 -1.83498561E+00 1.45960623E+00\n+ 1.80400770E+00 -1.16804943E+01 -2.82627873E+00 -1.06946679E+01 -1.25260090E+01\n+ -1.19556510E+01 -3.71734920E-01 3.07956870E+00 2.51467740E+00 3.29823630E+00\n+ 9.49381830E-01 7.12491930E-01 3.55334850E+00 1.61631801E+00 1.61631801E+00\n+ 1.88965251E+00 1.88965251E+00 2.61854451E+00 1.88965251E+00 2.01114058E+00\n+ 2.01114058E+00 2.01114058E+00 1.27009431E+00 1.27009431E+00 5.51589021E+00\n+ 5.87669175E+00 8.14172364E+00\n+%FLAG ATOMIC_NUMBER \n+%FORMAT(10I8) \n+ 6 6 6 6 6 6 6 6 6 6\n+ 6 6 6 6 6 6 7 7 7 7\n+ 8 17 1 1 1 1 1 1 1 1\n+ 1 1 1 1 1 1 1 1 1 1\n+ 1 1\n+%FLAG MASS \n+%FORMAT(5E16.8) \n+ 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01\n+ 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01\n+ 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01\n+ 1.20100000E+01 1.40100000E+01 1.40100000E+01 1.40100000E+01 1.40100000E+01\n+ 1.60000000E+01 3.54500000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00\n+ 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00\n+ 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00\n+ 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00\n+ 1.00800000E+00 1.00800000E+00\n+%FLAG ATOM_TYPE_INDEX \n+%FORMAT(10I8) \n+ 1 1 1 1 1 1 1 1 1 1\n+ 2 2 2 2 2 2 3 3 3 3\n+ 4 5 6 6 6 7 7 7 8 8\n+ 9 9 9 8 9 9 9 10 10 11\n+ 11 11\n+%FLAG NUMBER_EXCLUDED_ATOMS \n+%FORMAT(10I8) \n+ '..b' \n+\n+%FLAG HBCUT \n+%FORMAT(5E16.8) \n+\n+%FLAG AMBER_ATOM_TYPE \n+%FORMAT(20a4) \n+ca ca cc ca ca cd ca cc cd c c3 c3 c3 c3 c3 c3 nb na n n4 \n+o cl ha ha ha h4 h4 h4 hc hc hx hx hx hc hx hx hx h1 h1 hn \n+hn hn \n+%FLAG TREE_CHAIN_CLASSIFICATION \n+%FORMAT(20a4) \n+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA \n+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA \n+BLA BLA \n+%FLAG JOIN_ARRAY \n+%FORMAT(10I8) \n+ 0 0 0 0 0 0 0 0 0 0\n+ 0 0 0 0 0 0 0 0 0 0\n+ 0 0 0 0 0 0 0 0 0 0\n+ 0 0 0 0 0 0 0 0 0 0\n+ 0 0\n+%FLAG IROTAT \n+%FORMAT(10I8) \n+ 0 0 0 0 0 0 0 0 0 0\n+ 0 0 0 0 0 0 0 0 0 0\n+ 0 0 0 0 0 0 0 0 0 0\n+ 0 0 0 0 0 0 0 0 0 0\n+ 0 0\n+%FLAG RADIUS_SET \n+%FORMAT(1a80) \n+modified Bondi radii (mbondi) \n+%FLAG RADII \n+%FORMAT(5E16.8) \n+ 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00\n+ 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00\n+ 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00\n+ 1.70000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00\n+ 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00\n+ 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00\n+ 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00\n+ 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00\n+ 1.30000000E+00 1.30000000E+00\n+%FLAG SCREEN \n+%FORMAT(5E16.8) \n+ 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01\n+ 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01\n+ 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01\n+ 7.20000000E-01 7.90000000E-01 7.90000000E-01 7.90000000E-01 7.90000000E-01\n+ 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01\n+ 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01\n+ 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01\n+ 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01\n+ 8.50000000E-01 8.50000000E-01\n+%FLAG IPOL \n+%FORMAT(1I8) \n+ 0\n' |