Author: bugman
Date: Wed Apr 23 18:01:39 2008
New Revision: 5949
URL: http://svn.gna.org/viewcvs/relax?rev=5949&view=rev
Log:
Added a directory for the structural data of the test suite and added a small
molecule structure.
Added:
1.3/test_suite/shared_data/structures/
1.3/test_suite/shared_data/structures/gromacs_phthalic_acid.pdb
Added: 1.3/test_suite/shared_data/structures/gromacs_phthalic_acid.pdb
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/structures/gromacs_phthalic_acid.pdb?rev=5949&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/structures/gromacs_phthalic_acid.pdb (added)
+++ 1.3/test_suite/shared_data/structures/gromacs_phthalic_acid.pdb Wed Apr
23 18:01:39 2008
@@ -1,0 +1,128 @@
+REMARK GENERATED BY TRJCONV
+TITLE t= 30423.00000 t= 1.00000
+REMARK THIS IS A SIMULATION BOX
+CRYST1 30.590 32.420 28.470 90.00 90.00 90.00 P 1 1
+MODEL 1
+ATOM 1 C12 PYR 1 14.992 17.396 15.812 1.00 0.00
+ATOM 2 C17 PYR 1 15.482 18.666 15.492 1.00 0.00
+ATOM 3 C16 PYR 1 15.042 19.806 16.112 1.00 0.00
+ATOM 4 H1 PYR 1 15.542 20.726 15.882 1.00 0.00
+ATOM 5 C15 PYR 1 14.102 19.716 17.152 1.00 0.00
+ATOM 6 H2 PYR 1 13.862 20.596 17.762 1.00 0.00
+ATOM 7 C14 PYR 1 13.582 18.486 17.512 1.00 0.00
+ATOM 8 H3 PYR 1 13.012 18.336 18.402 1.00 0.00
+ATOM 9 C13 PYR 1 13.992 17.306 16.822 1.00 0.00
+ATOM 10 H4 PYR 1 13.452 16.366 17.032 1.00 0.00
+ATOM 11 C1 PYR 1 15.332 13.066 11.972 1.00 0.00
+ATOM 12 C2 PYR 1 15.142 14.386 12.672 1.00 0.00
+ATOM 13 C3 PYR 1 14.542 14.116 14.112 1.00 0.00
+ATOM 14 C4 PYR 1 13.262 13.326 14.132 1.00 0.00
+ATOM 15 C5 PYR 1 13.552 11.996 13.442 1.00 0.00
+ATOM 16 C6 PYR 1 14.152 12.126 12.072 1.00 0.00
+ATOM 17 C7 PYR 1 15.672 13.316 10.502 1.00 0.00
+ATOM 18 C8 PYR 1 12.572 13.266 15.502 1.00 0.00
+ATOM 19 C11 PYR 1 15.422 16.146 15.132 1.00 0.00
+ATOM 20 O16 PYR 1 16.532 15.636 15.002 1.00 0.00
+ATOM 21 O17 PYR 1 14.352 15.456 14.602 1.00 0.00
+ATOM 22 C9 PYR 1 13.482 12.546 16.612 1.00 0.00
+ATOM 23 C10 PYR 1 11.202 12.596 15.412 1.00 0.00
+ATOM 24 C18 PYR 1 16.482 18.946 14.372 1.00 0.00
+ATOM 25 O21 PYR 1 16.302 18.426 13.272 1.00 0.00
+ATOM 26 O22 PYR 1 17.562 19.686 14.732 1.00 0.00
+ATOM 27 C22 PYR 1 19.582 22.446 12.992 1.00 0.00
+ATOM 28 C19 PYR 1 18.582 19.936 13.772 1.00 0.00
+ATOM 29 O25 PYR 1 17.992 20.526 12.672 1.00 0.00
+ATOM 30 C23 PYR 1 18.232 21.946 12.532 1.00 0.00
+ATOM 31 O27 PYR 1 20.032 23.446 12.422 1.00 0.00
+ATOM 32 C21 PYR 1 20.212 21.756 14.142 1.00 0.00
+ATOM 33 H5 PYR 1 21.182 22.026 14.562 1.00 0.00
+ATOM 34 C20 PYR 1 19.672 20.606 14.542 1.00 0.00
+ATOM 35 H6 PYR 1 20.042 20.026 15.352 1.00 0.00
+ATOM 36 H7 PYR 1 16.212 12.546 12.472 1.00 0.00
+ATOM 37 H8 PYR 1 14.432 15.006 12.092 1.00 0.00
+ATOM 38 H9 PYR 1 16.162 14.816 12.762 1.00 0.00
+ATOM 39 H10 PYR 1 15.342 13.596 14.752 1.00 0.00
+ATOM 40 H11 PYR 1 12.592 13.986 13.462 1.00 0.00
+ATOM 41 H12 PYR 1 12.692 11.286 13.452 1.00 0.00
+ATOM 42 H13 PYR 1 14.352 11.526 14.092 1.00 0.00
+ATOM 43 H14 PYR 1 14.322 11.026 11.722 1.00 0.00
+ATOM 44 H15 PYR 1 13.462 12.536 11.302 1.00 0.00
+ATOM 45 H16 PYR 1 15.592 12.366 9.932 1.00 0.00
+ATOM 46 H17 PYR 1 16.682 13.716 10.442 1.00 0.00
+ATOM 47 H18 PYR 1 15.012 14.116 10.042 1.00 0.00
+ATOM 48 H19 PYR 1 12.482 14.326 15.802 1.00 0.00
+ATOM 49 H20 PYR 1 14.332 12.076 16.072 1.00 0.00
+ATOM 50 H21 PYR 1 12.962 11.686 17.002 1.00 0.00
+ATOM 51 H22 PYR 1 13.812 13.266 17.362 1.00 0.00
+ATOM 52 H23 PYR 1 11.312 11.616 14.982 1.00 0.00
+ATOM 53 H24 PYR 1 10.592 13.236 14.752 1.00 0.00
+ATOM 54 H25 PYR 1 10.762 12.466 16.402 1.00 0.00
+ATOM 55 H26 PYR 1 18.992 18.996 13.342 1.00 0.00
+ATOM 56 H27 PYR 1 18.042 22.196 11.472 1.00 0.00
+ATOM 57 H28 PYR 1 17.522 22.426 13.162 1.00 0.00
+TER
+ENDMDL
+REMARK GENERATED BY TRJCONV
+TITLE t= 30423.00000 t= 1.00000
+REMARK THIS IS A SIMULATION BOX
+CRYST1 28.370 34.140 26.640 90.00 90.00 90.00 P 1 1
+MODEL 2
+ATOM 1 C12 PYR 1 14.939 17.336 15.785 1.00 0.00
+ATOM 2 C17 PYR 1 15.619 18.530 15.491 1.00 0.00
+ATOM 3 C16 PYR 1 15.287 19.682 16.140 1.00 0.00
+ATOM 4 H1 PYR 1 15.890 20.557 16.042 1.00 0.00
+ATOM 5 C15 PYR 1 14.283 19.784 17.069 1.00 0.00
+ATOM 6 H2 PYR 1 13.935 20.643 17.582 1.00 0.00
+ATOM 7 C14 PYR 1 13.614 18.594 17.384 1.00 0.00
+ATOM 8 H3 PYR 1 12.821 18.608 18.151 1.00 0.00
+ATOM 9 C13 PYR 1 13.902 17.350 16.758 1.00 0.00
+ATOM 10 H4 PYR 1 13.274 16.478 16.988 1.00 0.00
+ATOM 11 C1 PYR 1 15.444 12.868 12.008 1.00 0.00
+ATOM 12 C2 PYR 1 15.090 14.235 12.600 1.00 0.00
+ATOM 13 C3 PYR 1 14.688 14.036 14.091 1.00 0.00
+ATOM 14 C4 PYR 1 13.333 13.279 13.984 1.00 0.00
+ATOM 15 C5 PYR 1 13.586 11.923 13.376 1.00 0.00
+ATOM 16 C6 PYR 1 14.206 12.061 11.967 1.00 0.00
+ATOM 17 C7 PYR 1 15.782 13.235 10.576 1.00 0.00
+ATOM 18 C8 PYR 1 12.531 13.189 15.267 1.00 0.00
+ATOM 19 C11 PYR 1 15.412 16.005 15.235 1.00 0.00
+ATOM 20 O16 PYR 1 16.502 15.483 15.396 1.00 0.00
+ATOM 21 O17 PYR 1 14.376 15.336 14.681 1.00 0.00
+ATOM 22 C9 PYR 1 11.608 14.336 15.418 1.00 0.00
+ATOM 23 C10 PYR 1 13.343 13.002 16.575 1.00 0.00
+ATOM 24 C18 PYR 1 16.624 18.579 14.413 1.00 0.00
+ATOM 25 O21 PYR 1 16.683 17.716 13.518 1.00 0.00
+ATOM 26 O22 PYR 1 17.449 19.626 14.306 1.00 0.00
+ATOM 27 C22 PYR 1 19.308 22.475 13.383 1.00 0.00
+ATOM 28 C19 PYR 1 18.374 19.771 13.213 1.00 0.00
+ATOM 29 O25 PYR 1 17.765 20.835 12.478 1.00 0.00
+ATOM 30 C23 PYR 1 17.899 22.097 12.996 1.00 0.00
+ATOM 31 O27 PYR 1 19.663 23.673 13.481 1.00 0.00
+ATOM 32 C21 PYR 1 20.175 21.369 13.755 1.00 0.00
+ATOM 33 H5 PYR 1 21.199 21.497 14.007 1.00 0.00
+ATOM 34 C20 PYR 1 19.717 20.095 13.731 1.00 0.00
+ATOM 35 H6 PYR 1 20.316 19.233 14.089 1.00 0.00
+ATOM 36 H7 PYR 1 16.314 12.338 12.419 1.00 0.00
+ATOM 37 H8 PYR 1 14.287 14.720 11.976 1.00 0.00
+ATOM 38 H9 PYR 1 15.968 14.984 12.516 1.00 0.00
+ATOM 39 H10 PYR 1 15.484 13.543 14.747 1.00 0.00
+ATOM 40 H11 PYR 1 12.726 13.956 13.309 1.00 0.00
+ATOM 41 H12 PYR 1 12.640 11.303 13.208 1.00 0.00
+ATOM 42 H13 PYR 1 14.178 11.376 14.174 1.00 0.00
+ATOM 43 H14 PYR 1 14.520 11.102 11.517 1.00 0.00
+ATOM 44 H15 PYR 1 13.456 12.595 11.319 1.00 0.00
+ATOM 45 H16 PYR 1 16.773 13.777 10.602 1.00 0.00
+ATOM 46 H17 PYR 1 15.092 13.993 10.104 1.00 0.00
+ATOM 47 H18 PYR 1 15.866 12.349 9.922 1.00 0.00
+ATOM 48 H19 PYR 1 11.855 12.212 15.090 1.00 0.00
+ATOM 49 H20 PYR 1 11.054 14.185 16.347 1.00 0.00
+ATOM 50 H21 PYR 1 10.867 14.362 14.532 1.00 0.00
+ATOM 51 H22 PYR 1 12.239 15.275 15.409 1.00 0.00
+ATOM 52 H23 PYR 1 12.741 12.471 17.316 1.00 0.00
+ATOM 53 H24 PYR 1 13.695 13.949 16.969 1.00 0.00
+ATOM 54 H25 PYR 1 14.295 12.353 16.409 1.00 0.00
+ATOM 55 H26 PYR 1 18.355 18.847 12.598 1.00 0.00
+ATOM 56 H27 PYR 1 17.574 22.857 12.229 1.00 0.00
+ATOM 57 H28 PYR 1 17.217 22.214 13.862 1.00 0.00
+TER
+ENDMDL
r5949 - in /1.3/test_suite/shared_data/structures: ./ gromacs_phthalic_acid.pdb