Repository 'parmconv'
hg clone https://toolshed.g2.bx.psu.edu/repos/chemteam/parmconv

Changeset 8:30120022aa5c (2021-11-30)
Previous changeset 7:5a97cb53a456 (2021-10-07) Next changeset 9:6d0677a148fe (2022-01-27)
Commit message:
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f6acbf6f5875904c5b0c69445da0bf44932611c6"
added:
test-data/cid1.inpcrd
test-data/cid1.prmtop
b
diff -r 5a97cb53a456 -r 30120022aa5c test-data/cid1.inpcrd
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cid1.inpcrd Tue Nov 30 10:01:19 2021 +0000
b
@@ -0,0 +1,23 @@
+default_name
+    42
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+ 411.1120000 -20.4360000  74.6780000 412.5590000 -22.7580000  70.4090000
b
diff -r 5a97cb53a456 -r 30120022aa5c test-data/cid1.prmtop
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cid1.prmtop Tue Nov 30 10:01:19 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'