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Add TNG to trjconv doc and more details about TNG selections.
author
Magnus Lundborg
<lundborg.magnus@gmail.com>
Thu, 28 Oct 2021 08:42:53 +0000
(10:42 +0200)
committer
Paul Bauer
<paul.bauer.q@gmail.com>
Wed, 3 Nov 2021 14:27:13 +0000
(14:27 +0000)
Refs #2785.
src/gromacs/tools/trjconv.cpp
patch
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diff --git
a/src/gromacs/tools/trjconv.cpp
b/src/gromacs/tools/trjconv.cpp
index 185e8c3b153457eab0732fcdf3e7f087cb3ac515..132c862620664606598fafabfb18e405eae4f787 100644
(file)
--- a/
src/gromacs/tools/trjconv.cpp
+++ b/
src/gromacs/tools/trjconv.cpp
@@
-242,8
+242,8
@@
int gmx_trjconv(int argc, char* argv[])
"[PAR]",
"The following formats are supported for input and output:",
"[PAR]",
"The following formats are supported for input and output:",
- "[REF].xtc[ref], [REF].trr[ref], [REF].gro[ref], [TT].g96[tt]",
- "
and [REF].pdb
[ref].",
+ "[REF].xtc[ref], [REF].trr[ref], [REF].gro[ref], [TT].g96[tt]
,
",
+ "
[REF].pdb[ref] and [REF].tng
[ref].",
"The file formats are detected from the file extension.",
"The precision of the [REF].xtc[ref] output is taken from the",
"input file for [REF].xtc[ref], [REF].gro[ref] and [REF].pdb[ref],",
"The file formats are detected from the file extension.",
"The precision of the [REF].xtc[ref] output is taken from the",
"input file for [REF].xtc[ref], [REF].gro[ref] and [REF].pdb[ref],",
@@
-253,7
+253,7
@@
int gmx_trjconv(int argc, char* argv[])
"output can be single or double precision, depending on the precision",
"of the [THISMODULE] binary.",
"Note that velocities are only supported in",
"output can be single or double precision, depending on the precision",
"of the [THISMODULE] binary.",
"Note that velocities are only supported in",
- "[REF].trr[ref], [REF].gro[ref] and [TT].g96[tt] files.[PAR]",
+ "[REF].trr[ref], [REF].
tng[ref], [REF].
gro[ref] and [TT].g96[tt] files.[PAR]",
"Option [TT]-sep[tt] can be used to write every frame to a separate",
"[TT].gro, .g96[tt] or [REF].pdb[ref] file. By default, all frames all written to ",
"Option [TT]-sep[tt] can be used to write every frame to a separate",
"[TT].gro, .g96[tt] or [REF].pdb[ref] file. By default, all frames all written to ",
@@
-266,7
+266,11
@@
int gmx_trjconv(int argc, char* argv[])
"out the water from a trajectory of a protein in water.",
"[BB]ALWAYS[bb] put the original trajectory on tape!",
"We recommend to use the portable [REF].xtc[ref] format for your analysis",
"out the water from a trajectory of a protein in water.",
"[BB]ALWAYS[bb] put the original trajectory on tape!",
"We recommend to use the portable [REF].xtc[ref] format for your analysis",
- "to save disk space and to have portable files.[PAR]",
+ "to save disk space and to have portable files. When writing [REF].tng[ref]",
+ "output the file will contain one molecule type of the correct count",
+ "if the selection name matches the molecule name and the selected atoms",
+ "match all atoms of that molecule. Otherwise the whole selection will",
+ "be treated as one single molecule containing all the selected atoms.[PAR]",
"There are two options for fitting the trajectory to a reference",
"either for essential dynamics analysis, etc.",
"There are two options for fitting the trajectory to a reference",
"either for essential dynamics analysis, etc.",