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Amber-MD / cpptraj Public

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Add support for reading Desmond DTR (Anton) trajectories#796

Merged

drroe merged 37 commits into

Amber-MD:masterAmber-MD/cpptraj:masterfrom

drroe:dtrplugindrroe/cpptraj:dtrpluginCopy head branch name to clipboard

Feb 7, 2020

Conversation Commits37 (37)Checks Files changed

Merged

Add support for reading Desmond DTR (Anton) trajectories#796
drroe merged 37 commits into
Amber-MD:masterfrom
drroe:dtrplugin

Commits

Commits on Feb 3, 2020

DRR - Add the DTR plugin from VMD
drroe
committed
DRR - Comment out vmd-specific includes
drroe
committed
DRR - Rename since likely will want dms support as well
drroe
committed
DRR - DMS plugin from vmd
drroe
committed
DRR - Update README
drroe
committed

Commits on Feb 6, 2020

DRR - Plugin is really from VMD
drroe
committed
DRR - Add more files from VMD plugin framework to get dtr plugin to comple properly without too much modification
drroe
committed
DRR - Restore original includes except for the byte swap routines; use the cpptraj versions for those
drroe
committed
DRR - Update README
drroe
committed
DRR - Initial version of TrajectoryIO class for DTR
drroe
committed
DRR - Update dependencies
drroe
committed
DRR - Function to determine file or directory
drroe
committed
DRR - Try adding automatic ID
drroe
committed
DRR - Add DTR to TrajectoryFile
drroe
committed
DRR - Start adding memory allocation, deallocation. Use forward declare
drroe
committed
DRR - Start trajectory setup
drroe
committed
DRR - Try to return number of frames
drroe
committed
DRR - Use version of FindDepend from clusterrevamp that can handle different directory levels
drroe
committed
DRR - Follow cpptraj naming convention
drroe
committed
DRR - Update dependencies
drroe
committed
DRR - Fix init check, add some debug info
drroe
committed
DRR - Make it easier to set box info from 6 floats. Finish coord and box read.
drroe
committed
DRR - Refactor reading of mol2 files for topologies since e.g. sometimes VMD writes mol2s without type names
drroe
committed
DRR - Hide debug info
drroe
committed
DRR - Add Time
drroe
committed

Commits on Feb 7, 2020

DRR - Put the VMD plugin interface behind ifdefs
drroe
committed
DRR - Revision bump for addition of dtr
drroe
committed
Merge branch 'master' into dtrplugin
drroe
committed
DRR - Recognize file name clickme.dtr as desmond DTR for compat. with vmd behavior
drroe
committed
DRR - Add DTR to read traj array
drroe
committed
DRR - Add DTR to trajectory table
drroe
committed
DRR - Actually read the first frame to get box info instead of guessing
drroe
committed
DRR - Add a sanity check
drroe
committed
DRR - Add note about VMD dtr plugin to README
drroe
committed
DRR - Try to fix the windows build by changing ifdef
drroe
committed
DRR - Trouble compiling DTR plugin on windows, so disable for now.
drroe
committed
DRR - Change from NO_DTR to ENABLE_DTR; disabled unless configure is used on non-windows platform.
drroe
committed

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