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Add bridge time series and split analysis to hbond command #948

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Feb 16, 2022
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a5a8fc9
Start adding summary by parts
drroe Feb 15, 2022
20b8aa6
Add splitframe keyword and split analysis to avg. solute hbond printout
drroe Feb 15, 2022
d13625b
Ensure angle is converted to degrees
drroe Feb 15, 2022
4304b02
Add first test for hbond splitframe
drroe Feb 15, 2022
41117dc
Make the split by parts use overall trajout num
drroe Feb 15, 2022
d8064d1
Consolidate code for converting hbond to flat arrays for communication.
drroe Feb 15, 2022
6b4d42f
Try to do combination for parts. Does not appear to work yet
drroe Feb 15, 2022
348fcc5
When combining, handle case where one (or both) Stats have nothing in
drroe Feb 16, 2022
2a0ed8d
Enable split summary for solvent solute hbonds
drroe Feb 16, 2022
77e9991
Add test for solute solvent hbonds with split
drroe Feb 16, 2022
44eba49
Write a proper header for split
drroe Feb 16, 2022
f9fac8e
Fix clean rules
drroe Feb 16, 2022
13ffeb5
Add some error checking and help text
drroe Feb 16, 2022
c682c13
Start adding split for bridge
drroe Feb 16, 2022
91efb77
Add parts to bridge printout
drroe Feb 16, 2022
88d9566
Add parts to bridge printout
drroe Feb 16, 2022
9ff2b50
Fix in parallel
drroe Feb 16, 2022
06414b5
Clean up code doc
drroe Feb 16, 2022
005bf5f
Improve code docs
drroe Feb 16, 2022
87517fa
Use CreateHBlegend function to create all hb legends
drroe Feb 16, 2022
3105115
Start adding time series for bridges
drroe Feb 16, 2022
b443c15
Add bridging time series
drroe Feb 16, 2022
6ed2064
Add bridges time series test
drroe Feb 16, 2022
b468d74
Add bridge time series sync
drroe Feb 16, 2022
c538fb0
Comment out some debug info
drroe Feb 16, 2022
e9aac3b
Make bridge aspect bridge_<res list> to make it easier to select
drroe Feb 16, 2022
f745dd2
Fix serial compile
drroe Feb 16, 2022
e28af8a
Actually fix the serial/mpi compile
drroe Feb 16, 2022
7f27b80
Add missing bracket
drroe Feb 16, 2022
82e5010
Remove old code
drroe Feb 16, 2022
592047e
Enable the hbond split test.
drroe Feb 16, 2022
788a5a0
Update documentation for new hbond keywords.
drroe Feb 16, 2022
77f643b
6.2.9. Revision bump for hbond bseries and splitframe keywords.
drroe Feb 16, 2022
911c67f
Update dependencies
drroe Feb 16, 2022
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63 changes: 63 additions & 0 deletions doc/cpptraj.lyx
Original file line number Diff line number Diff line change
Expand Up @@ -27297,6 +27297,14 @@ hbond

\end_layout

\begin_layout LyX-Code
[bseries [bseriesfile <filename>]]
\end_layout

\begin_layout LyX-Code
[splitframe <comma-separated-list>]
\end_layout

\begin_deeper
\begin_layout Description
[<dsname>] Data set name.
Expand Down Expand Up @@ -27457,6 +27465,50 @@ hbond
\end_layout

\end_deeper
\begin_layout Description
[bseries] Save bridge formed (1.0) or not formed (0.0) per frame for any detected
bridge.
Bridges are saved with aspect [bridge_<indexlist>], where <indexlist> is
an underscore ('_') delimited list of bridged atom/residue numbers (depending
on
\series bold
bridgebyatom
\series default
).
\end_layout

\begin_deeper
\begin_layout Description
[bseriesfile
\begin_inset space ~
\end_inset

<filename>] File to write bridge time series data to.
\end_layout

\end_deeper
\begin_layout Description
[splitframe
\begin_inset space ~
\end_inset

<comma-separated-list>] If specified, aplit the average hydrogen bond (
\series bold
avgout
\series default
,
\series bold
solvout
\series default
,
\series bold
bridgeout
\series default
) analysis into sections delimited by the frame numbers.
For example, 'splitframe 250,500,1000' will divide analysis into frames
1-249, 250-499, 500-999, and 1000 to end.
\end_layout

\begin_layout Standard
Data Sets Created:
\end_layout
Expand Down Expand Up @@ -27520,6 +27572,17 @@ series
not present.
\end_layout

\begin_layout Description
<dsname>[bridge_<indexlist>] (bseries only) Time series for bridge; 1 for
present, 0 for not present.
The <indexlist> is an underscore ('_') delimited list of bridged atom/residue
numbers (depending on
\series bold
bridgebyatom
\series default
).
\end_layout

\end_deeper
\begin_layout Standard

Expand Down
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