-
Notifications
You must be signed in to change notification settings - Fork 289
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Ensured the correct residue numbers are output by pathtools command l…
…ine tool. The residue numbers in the output file for pathtool are now the same as the residue numbers in the input file
- Loading branch information
Gareth Aneurin Tribello
committed
Aug 12, 2024
1 parent
7201111
commit a44c5cd
Showing
4 changed files
with
175 additions
and
161 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,43 +1,43 @@ | ||
| # PATH AT STEP 1 TIME 1.000000 | ||
| ATOM 1 X RES 1 -3.056 0.015 1.034 1.00 1.00 | ||
| ATOM 5 X RES 5 -1.704 -0.423 0.668 1.00 1.00 | ||
| ATOM 6 X RES 6 -1.062 -1.169 1.390 1.00 1.00 | ||
| ATOM 7 X RES 7 -1.198 0.061 -0.482 1.00 1.00 | ||
| ATOM 8 X RES 8 -1.730 0.681 -1.022 1.00 1.00 | ||
| ATOM 9 X RES 9 0.112 -0.299 -0.990 1.00 1.00 | ||
| ATOM 10 X RES 10 0.320 -1.331 -0.752 1.00 1.00 | ||
| ATOM 11 X RES 11 0.124 -0.145 -2.520 1.00 1.00 | ||
| ATOM 15 X RES 15 1.236 0.519 -0.348 1.00 1.00 | ||
| ATOM 16 X RES 16 1.838 1.389 -0.968 1.00 1.00 | ||
| ATOM 17 X RES 17 1.538 0.239 0.930 1.00 1.00 | ||
| ATOM 18 X RES 18 0.988 -0.441 1.402 1.00 1.00 | ||
| ATOM 19 X RES 19 2.592 0.907 1.664 1.00 1.00 | ||
| ATOM 5 X RES 1 -1.704 -0.423 0.668 1.00 1.00 | ||
| ATOM 6 X RES 1 -1.062 -1.169 1.390 1.00 1.00 | ||
| ATOM 7 X RES 1 -1.198 0.061 -0.482 1.00 1.00 | ||
| ATOM 8 X RES 1 -1.730 0.681 -1.022 1.00 1.00 | ||
| ATOM 9 X RES 1 0.112 -0.299 -0.990 1.00 1.00 | ||
| ATOM 10 X RES 1 0.320 -1.331 -0.752 1.00 1.00 | ||
| ATOM 11 X RES 1 0.124 -0.145 -2.520 1.00 1.00 | ||
| ATOM 15 X RES 1 1.236 0.519 -0.348 1.00 1.00 | ||
| ATOM 16 X RES 1 1.838 1.389 -0.968 1.00 1.00 | ||
| ATOM 17 X RES 1 1.538 0.239 0.930 1.00 1.00 | ||
| ATOM 18 X RES 1 0.988 -0.441 1.402 1.00 1.00 | ||
| ATOM 19 X RES 1 2.592 0.907 1.664 1.00 1.00 | ||
| END | ||
| ATOM 1 X RES 1 -3.000 -0.093 1.117 1.00 1.00 | ||
| ATOM 5 X RES 5 -1.666 -0.522 0.673 1.00 1.00 | ||
| ATOM 6 X RES 6 -1.041 -1.366 1.283 1.00 1.00 | ||
| ATOM 7 X RES 7 -1.163 0.068 -0.414 1.00 1.00 | ||
| ATOM 8 X RES 8 -1.679 0.762 -0.868 1.00 1.00 | ||
| ATOM 9 X RES 9 0.109 -0.283 -1.011 1.00 1.00 | ||
| ATOM 10 X RES 10 0.264 -1.334 -0.902 1.00 1.00 | ||
| ATOM 11 X RES 11 0.062 0.044 -2.505 1.00 1.00 | ||
| ATOM 15 X RES 15 1.306 0.407 -0.366 1.00 1.00 | ||
| ATOM 16 X RES 16 2.123 0.918 -0.994 1.00 1.00 | ||
| ATOM 17 X RES 17 1.433 0.409 0.928 1.00 1.00 | ||
| ATOM 18 X RES 18 0.735 -0.026 1.400 1.00 1.00 | ||
| ATOM 19 X RES 19 2.517 1.016 1.660 1.00 1.00 | ||
| ATOM 5 X RES 1 -1.666 -0.522 0.673 1.00 1.00 | ||
| ATOM 6 X RES 1 -1.041 -1.366 1.283 1.00 1.00 | ||
| ATOM 7 X RES 1 -1.163 0.068 -0.414 1.00 1.00 | ||
| ATOM 8 X RES 1 -1.679 0.762 -0.868 1.00 1.00 | ||
| ATOM 9 X RES 1 0.109 -0.283 -1.011 1.00 1.00 | ||
| ATOM 10 X RES 1 0.264 -1.334 -0.902 1.00 1.00 | ||
| ATOM 11 X RES 1 0.062 0.044 -2.505 1.00 1.00 | ||
| ATOM 15 X RES 1 1.306 0.407 -0.366 1.00 1.00 | ||
| ATOM 16 X RES 1 2.123 0.918 -0.994 1.00 1.00 | ||
| ATOM 17 X RES 1 1.433 0.409 0.928 1.00 1.00 | ||
| ATOM 18 X RES 1 0.735 -0.026 1.400 1.00 1.00 | ||
| ATOM 19 X RES 1 2.517 1.016 1.660 1.00 1.00 | ||
| END | ||
| ATOM 1 X RES 1 -2.889 1.336 0.142 1.00 1.00 | ||
| ATOM 5 X RES 5 -1.789 0.382 0.387 1.00 1.00 | ||
| ATOM 6 X RES 6 -1.618 -0.115 1.496 1.00 1.00 | ||
| ATOM 7 X RES 7 -0.989 0.095 -0.643 1.00 1.00 | ||
| ATOM 8 X RES 8 -1.135 0.526 -1.519 1.00 1.00 | ||
| ATOM 9 X RES 9 0.077 -0.890 -0.589 1.00 1.00 | ||
| ATOM 10 X RES 10 -0.227 -1.697 0.051 1.00 1.00 | ||
| ATOM 11 X RES 11 0.279 -1.458 -2.013 1.00 1.00 | ||
| ATOM 15 X RES 15 1.412 -0.364 -0.051 1.00 1.00 | ||
| ATOM 16 X RES 16 2.470 -0.913 -0.310 1.00 1.00 | ||
| ATOM 17 X RES 17 1.372 0.708 0.755 1.00 1.00 | ||
| ATOM 18 X RES 18 0.483 1.079 0.970 1.00 1.00 | ||
| ATOM 19 X RES 19 2.550 1.313 1.320 1.00 1.00 | ||
| ATOM 5 X RES 1 -1.789 0.382 0.387 1.00 1.00 | ||
| ATOM 6 X RES 1 -1.618 -0.115 1.496 1.00 1.00 | ||
| ATOM 7 X RES 1 -0.989 0.095 -0.643 1.00 1.00 | ||
| ATOM 8 X RES 1 -1.135 0.526 -1.519 1.00 1.00 | ||
| ATOM 9 X RES 1 0.077 -0.890 -0.589 1.00 1.00 | ||
| ATOM 10 X RES 1 -0.227 -1.697 0.051 1.00 1.00 | ||
| ATOM 11 X RES 1 0.279 -1.458 -2.013 1.00 1.00 | ||
| ATOM 15 X RES 1 1.412 -0.364 -0.051 1.00 1.00 | ||
| ATOM 16 X RES 1 2.470 -0.913 -0.310 1.00 1.00 | ||
| ATOM 17 X RES 1 1.372 0.708 0.755 1.00 1.00 | ||
| ATOM 18 X RES 1 0.483 1.079 0.970 1.00 1.00 | ||
| ATOM 19 X RES 1 2.550 1.313 1.320 1.00 1.00 | ||
| END |
Oops, something went wrong.
a44c5cdThere was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Found broken examples in automatic/ANGLES.tmp
Found broken examples in automatic/ANN.tmp
Found broken examples in automatic/CAVITY.tmp
Found broken examples in automatic/CLASSICAL_MDS.tmp
Found broken examples in automatic/CLUSTER_DIAMETER.tmp
Found broken examples in automatic/CLUSTER_DISTRIBUTION.tmp
Found broken examples in automatic/CLUSTER_PROPERTIES.tmp
Found broken examples in automatic/CONSTANT.tmp
Found broken examples in automatic/CONTACT_MATRIX.tmp
Found broken examples in automatic/CONTACT_MATRIX_PROPER.tmp
Found broken examples in automatic/COORDINATIONNUMBER.tmp
Found broken examples in automatic/DFSCLUSTERING.tmp
Found broken examples in automatic/DISTANCE_FROM_CONTOUR.tmp
Found broken examples in automatic/EDS.tmp
Found broken examples in automatic/EMMI.tmp
Found broken examples in automatic/ENVIRONMENTSIMILARITY.tmp
Found broken examples in automatic/FIND_CONTOUR.tmp
Found broken examples in automatic/FIND_CONTOUR_SURFACE.tmp
Found broken examples in automatic/FIND_SPHERICAL_CONTOUR.tmp
Found broken examples in automatic/FOURIER_TRANSFORM.tmp
Found broken examples in automatic/FUNCPATHGENERAL.tmp
Found broken examples in automatic/FUNCPATHMSD.tmp
Found broken examples in automatic/FUNNEL.tmp
Found broken examples in automatic/FUNNEL_PS.tmp
Found broken examples in automatic/GHBFIX.tmp
Found broken examples in automatic/GPROPERTYMAP.tmp
Found broken examples in automatic/HBOND_MATRIX.tmp
Found broken examples in automatic/INCLUDE.tmp
Found broken examples in automatic/INCYLINDER.tmp
Found broken examples in automatic/INENVELOPE.tmp
Found broken examples in automatic/INTERPOLATE_GRID.tmp
Found broken examples in automatic/LOCAL_AVERAGE.tmp
Found broken examples in automatic/MAZE_OPTIMIZER_BIAS.tmp
Found broken examples in automatic/MAZE_RANDOM_ACCELERATION_MD.tmp
Found broken examples in automatic/MAZE_SIMULATED_ANNEALING.tmp
Found broken examples in automatic/MAZE_STEERED_MD.tmp
Found broken examples in automatic/METATENSOR.tmp
Found broken examples in automatic/MULTICOLVARDENS.tmp
Found broken examples in automatic/OUTPUT_CLUSTER.tmp
Found broken examples in automatic/PAMM.tmp
Found broken examples in automatic/PCA.tmp
Found broken examples in automatic/PCAVARS.tmp
Found broken examples in automatic/PIV.tmp
Found broken examples in automatic/PLUMED.tmp
Found broken examples in automatic/PYCVINTERFACE.tmp
Found broken examples in automatic/PYTHONFUNCTION.tmp
Found broken examples in automatic/Q3.tmp
Found broken examples in automatic/Q4.tmp
Found broken examples in automatic/Q6.tmp
Found broken examples in automatic/QUATERNION.tmp
Found broken examples in automatic/SIZESHAPE_POSITION_LINEAR_PROJ.tmp
Found broken examples in automatic/SIZESHAPE_POSITION_MAHA_DIST.tmp
Found broken examples in automatic/SPRINT.tmp
Found broken examples in automatic/TETRAHEDRALPORE.tmp
Found broken examples in automatic/TORSIONS.tmp
Found broken examples in automatic/WHAM_WEIGHTS.tmp
Found broken examples in AnalysisPP.md
Found broken examples in CollectiveVariablesPP.md
Found broken examples in MiscelaneousPP.md