Skip to content
Snippets Groups Projects
Commit 2d0a9cda authored by Gareth Tribello's avatar Gareth Tribello
Browse files

Added glossary of Actions to the manual

parent 702b0ad6
No related branches found
No related tags found
No related merge requests found
......@@ -15,10 +15,11 @@ extern "C" {
namespace PLMD {
//+PLUMEDOC GENERIC IMD
/**
/*
Use interactive molecular dynamics with VMD
\par Examples
\verbatim
# listen to port 1112 of localhost
IMD PORT=1112
......
......@@ -34,7 +34,7 @@ Print quantities to a file.
This directive can be used multiple times
in the input so you can print files with different strides or print different quantities
to different files. You can control the buffering of output using the \ref FLUSH keyword.
to different files. You can control the buffering of output using the \subpage FLUSH keyword.
\par Examples
The following input instructs plumed to print the distance between atoms 3 and 5 on a file
......
......@@ -8,5 +8,8 @@ The list of available enhanced sampling algorithms contains:
@BIAS@
You can also use plumed in conjunction with VMD's interactive MD module by taking
advantage of the \subpage IMD action.
*/
......@@ -37,7 +37,7 @@ how these shortcuts can be used can be found in the documentation for the variou
Lastly, if you have a list of colvar that is particularly laborious to write out that you need to use multiple times in the
input you can create a static group of atoms and then use the label of the group to specify the correpsonding list of
atoms in your various colvars. For more details see \ref GROUP.
atoms in your various colvars. For more details see \subpage GROUP.
\section vatoms Virtual Atoms
......
......@@ -463,11 +463,11 @@ INPUT = IntroPP.txt \
BiasPP.txt \
AnalysisPP.txt \
ColvarPP.txt \
GenericPP.txt \
FunctionsPP.txt \
ToolsPP.txt \
InstallationPP.txt \
WhatsNew.txt \
GlossaryPP.txt \
automatic
# If the value of the INPUT tag contains directories, you can use the
......
/**
\page Generic Generic
Here you can find other possible plumed directives
which do not fall in any of the other groups.
@GENERIC@
*/
/**
\page Glossary Glossary of Actions
The following page contains alphabetically ordered list of all the Actions and command line tools
that are available in plumed 2.0. For lists of Actions classified in accordance with the
particular tasks that are being performed see:
- \ref Colvar
- \ref Function
- \ref Analysis
- \ref Bias
\section ActionList Full list of actions
@GLOSSARY@
*/
......@@ -6,7 +6,7 @@ to analyse features of the dynamics on-the-fly or to perform a wide variety of f
The original plumed 1.0 was highly successful and had over 1000 users. Plumed 2.0 constitues an
extensive rewrite of the original in a way that makes it more modular and thus easier to implement
new methods, more straightforward to add it to MD codes and hopefully simpler to use.
This is the user manual - i f you want to modify PLUMED or to understand how it works internally, have a look at the
This is the user manual - if you want to modify PLUMED or to understand how it works internally, have a look at the
<a href="../../developer-doc/html/index.html"> developer manual </a>. Alternatively, to look at a list of the new
features available in plumed 2.0 and to work out how to install plumed 2.0 in your MD code check out:
......@@ -26,7 +26,6 @@ analsyis tools that come with plumed are given in:
- \subpage Function
- \subpage Analysis
- \subpage Bias
- \subpage Generic
Plumed can be used in one of two ways. It can be incorporated into any one of the MD codes listed on the
\ref Installation page and used to analyse or bias a molecular dynamics run on the fly. Alternatively, one
......@@ -49,7 +48,8 @@ which provide plumed with more details as to how the action is to be performed.
(in which they tell plumed to do the calculation in a particular way - for example NOPBC tells plumed to not use the periodic
bounadry conditions when calculating a particular colvar) or they can be words followed by an equals sign and a comma separated
list - WITH NO SPACES - of numbers or characters (so for example ATOMS=1,2,3,4 tells plumed to use atom numbers 1,2,3 and 4 in
the calculation of a particular colvar).
the calculation of a particular colvar). Details on all the actions that are available in plumed can be found in the \ref
Glossary.
The most important of these keywords is the label keyword as it is only by using these labels that we can pass data
from one action to another. As an example if you do:
......@@ -169,5 +169,10 @@ LOAD library.so
N.B. If your system uses a different suffix for dynamic libraries (e.g. macs use .dylib) then PLUMED will try to
automatically adjust the suffix accordingly.
\section degub Debugging the code
The \subpage DEBUG action provides some functionality for debugging the code that may be useful if you are doing
very intensive development of the code of if you are running on a computer with a strange architecture.
*/
......@@ -32,25 +32,29 @@ done
# Generate all the documentation pages from comments
cat ../*/*cpp |
awk '{
awk 'BEGIN{gfile="automatic/GLOSSARY1.list"}{
if($1=="//+ENDPLUMEDOC"){
inside=0;
print "*/" >output
}
if(inside==2 && NF==0){
print "</td> </tr>" > lfile
printf "</td> </tr>\n" > gfile
inside=1
}
if(inside==1 && $1!="/*" && $1!="*/") print $0 >output
if(inside==2 && $1!="/*" && $1!="*/" ){
print $0 > output
print $0 > lfile
printf "%s", $0 > gfile
}
if($1=="//+PLUMEDOC"){
if( $2=="TOPOLOGY" || $2=="COLVAR" || $2=="MCOLVAR" || $2=="FUNCTION" || $2=="ANALYSIS" || $2=="BIAS" || $2=="VATOM" || $2=="GENERIC" || $2=="TOOLS" ){
if( $2=="TOPOLOGY" || $2=="COLVAR" || $2=="MCOLVAR" || $2=="FUNCTION" || $2=="ANALYSIS" || $2=="BIAS" || $2=="GENERIC" || $2=="VATOM" || $2=="TOOLS" ){
lfile="automatic/"$2".list"
print "<tr> <td width=5%> \\subpage ", $3,"</td> <td>" > lfile
printf "<tr> <td width=5%> \\ref %s </td><td> %s </td><td>",$3, $2 > gfile
if(output!="")close(output);
output="automatic/"$3".tmp";
print "/**" > output
......@@ -61,6 +65,9 @@ awk '{
}
}'
# Now put the glossary in alphabetical order
sort automatic/GLOSSARY1.list > automatic/GLOSSARY.list
# Generate all the documentation from keywords
source ../sourceme.sh
for file in automatic/*.tmp
......@@ -91,7 +98,7 @@ do
} > automatic/$flag.txt
done
for file in Bias Colvar Functions Installation Intro Analysis Generic
for file in Bias Colvar Functions Installation Intro Analysis Glossary
do
cat $file.txt |
......@@ -113,15 +120,15 @@ cat $file.txt |
echo "<table align=center frame=void width=95%% cellpadding=5%%>"
cat automatic/ANALYSIS.list
echo "</table>"
elif [ "$LINE" = "@GENERIC@" ]
elif [ "$LINE" = "@BIAS@" ]
then
echo "<table align=center frame=void width=95%% cellpadding=5%%>"
cat automatic/GENERIC.list
cat automatic/BIAS.list
echo "</table>"
elif [ "$LINE" = "@BIAS@" ]
elif [ "$LINE" = "@GLOSSARY@" ]
then
echo "<table align=center frame=void width=95%% cellpadding=5%%>"
cat automatic/BIAS.list
cat automatic/GLOSSARY.list
echo "</table>"
elif [ "$LINE" = "@FUNCTION@" ]
then
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment