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Commit 266eec9b authored by Gareth Tribello's avatar Gareth Tribello
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Changed the way the lists of Actions appear in the manual. Now rather than

having

DISTANCE
ANGLE
etc

which each one being a link you have

DISTANCE    calculate the distance between a pair of atoms
ANGLE       calculate the angle between three atoms
etc

each one of DISTANCE, ANGLE and so on is still a link to the more detailed description
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...@@ -71,7 +71,11 @@ in a wide variety of MD codes. Consequentially, we have implemented a more prag ...@@ -71,7 +71,11 @@ in a wide variety of MD codes. Consequentially, we have implemented a more prag
in input any molecules (or parts of molecules) that must be kept in tact throughout the simulation run. In plumed 1.0 this was done in input any molecules (or parts of molecules) that must be kept in tact throughout the simulation run. In plumed 1.0 this was done
using the ALIGN_ATOMS keyword. In plumed 2.0 the same effect can be acchieved using any one from the following list of commands using the ALIGN_ATOMS keyword. In plumed 2.0 the same effect can be acchieved using any one from the following list of commands
- \subpage WHOLEMOLECULES <table align=center frame=void width=95%% cellpadding=5%%>
<tr>
<td width=5%> \subpage WHOLEMOLECULES </td> <td> With this command you can specify the atoms in each of your molecules </td>
</tr>
</table>
@TOPOLOGY@ @TOPOLOGY@
The most general of these is the \ref WHOLEMOLECULES keywords. However, there are advantages in using the others as oftentimes The most general of these is the \ref WHOLEMOLECULES keywords. However, there are advantages in using the others as oftentimes
......
...@@ -3,7 +3,7 @@ rm -rf automatic ...@@ -3,7 +3,7 @@ rm -rf automatic
mkdir automatic mkdir automatic
# Check for files that register actions with no documentation # Check for files that register actions with no documentation
touch errors rm errors
for file in ../src/*.cpp for file in ../src/*.cpp
do do
nreg=`grep "PLUMED_REGISTER_ACTION" $file | wc -l | awk '{print $1}'` nreg=`grep "PLUMED_REGISTER_ACTION" $file | wc -l | awk '{print $1}'`
...@@ -30,23 +30,27 @@ done ...@@ -30,23 +30,27 @@ done
# fi # fi
#done #done
# Generate all the documentation pages for colvar modifiers # Generate all the documentation for colvar modifiers
#rm -f modifier_file rm -f modifier_file
#echo "\\section mod Working with distributions" > modifier_file echo "\\section mod Working with distributions" > modifier_file
#echo "As described above you can use this colvar to calculate one or multiple CVs. Obviously, if you have calculated multiple CVs then you have a distribution of CVs. As such plumed allows you to calculate a number of functions of this distribution. These quantities and their derivatives are then stored as the values of the colvar. N.B. You cannot calcualte the values of the colvars and these functions of the distribution from a single line in input. You can however calculate multiple functions of the distribution." >> modifier_file echo "As described above you can use this colvar to calculate one or multiple CVs. Obviously, if you have calculated multiple CVs then you have a distribution of CVs. Plumed allows you to calculate a number of functions of this distribution. These quantities and their derivatives are then stored as the values of the colvar. N.B. You cannot calcualte the values of the colvars and these functions of the distribution from a single line in input. You can however calculate multiple functions of the distribution." >> modifier_file
#cat ../*/*cpp | echo "<table align=center frame=void width=95%% cellpadding=5%%>" >> modifier_file
#awk '{ cat ../*/*cpp |
# if($1=="//+ENDPLUMEDOC"){ awk '{
# inside=0 if($1=="//+ENDPLUMEDOC" && inside==1){
# } print "</td> </tr>" >> "modifier_file"
# if(inside && $1!="/**" && $1!="*/") print $0 >> "modifier_file" inside=0
# if($1=="//+PLUMEDOC"){ }
# if($2=="MODIFIER"){ if(inside && $1!="/**" && $1!="*/") print $0 >> "modifier_file"
# print "\\par " $3 >> "modifier_file" if($1=="//+PLUMEDOC"){
# inside=1; if($2=="MODIFIER"){
# } print "<tr> <td width=5%> <b> ", $3, " </b></td>" >> "modifier_file"
# } print "<td>" >> "modifier_file"
#}' inside=1;
}
}
}'
echo "</table>" >> modifier_file
# Generate all the documentation pages from comments # Generate all the documentation pages from comments
cat ../*/*cpp | cat ../*/*cpp |
...@@ -55,16 +59,25 @@ awk '{ ...@@ -55,16 +59,25 @@ awk '{
inside=0; inside=0;
print "*/" >output print "*/" >output
} }
if(inside && $1!="/**" && $1!="*/") print $0 >output if(inside==2 && NF==0){
print "</td> </tr>" > lfile
inside=1
}
if(inside==1 && $1!="/**" && $1!="*/") print $0 >output
if(inside==2 && $1!="/**" && $1!="*/" ){
print $0 > output
print $0 > lfile
}
if($1=="//+PLUMEDOC"){ if($1=="//+PLUMEDOC"){
if( $2=="TOPOLOGY" || $2=="COLVAR" || $2=="FUNCTION" || $2=="ANALYSIS" || $2=="BIAS" || $2=="VATOM" || $2=="GENERIC" || $2=="TOOLS" ){ if( $2=="TOPOLOGY" || $2=="COLVAR" || $2=="FUNCTION" || $2=="ANALYSIS" || $2=="BIAS" || $2=="VATOM" || $2=="GENERIC" || $2=="TOOLS" ){
lfile="automatic/"$2".list" lfile="automatic/"$2".list"
print "- \\subpage "$3 > lfile
print "<tr> <td width=5%> \\subpage ", $3,"</td> <td>" > lfile
output="automatic/"$3".tmp"; output="automatic/"$3".tmp";
print "/**" > output print "/**" > output
print "\\page "$3 > output print "\\page "$3 > output
print "\\section "$3 >output print "\\section "$3 >output
inside=1; inside=2;
} }
} }
}' }'
...@@ -94,7 +107,7 @@ do ...@@ -94,7 +107,7 @@ do
iscol=`grep $flag automatic/COLVAR.list | wc -l` iscol=`grep $flag automatic/COLVAR.list | wc -l`
if [ $iscol -gt 0 ] ; then if [ $iscol -gt 0 ] ; then
fname=`grep PLUMED_REGISTER_ACTION ../src/*.cpp | grep $flag | sed -e 's/:/ /g' | awk '{print $1}'` fname=`grep PLUMED_REGISTER_ACTION ../src/*.cpp | grep $flag | sed -e 's/:/ /g' | awk '{print $1}'`
hasmod=`grep ColvarWithModifiers $fname | wc -l | awk '{print $1}'` hasmod=`grep MultiColvar $fname | wc -l | awk '{print $1}'`
if [ $hasmod -gt 0 ] ; then if [ $hasmod -gt 0 ] ; then
cat modifier_file cat modifier_file
fi fi
...@@ -116,28 +129,44 @@ cat $file.txt | ...@@ -116,28 +129,44 @@ cat $file.txt |
do do
if [ "$LINE" = "@COLVAR@" ] if [ "$LINE" = "@COLVAR@" ]
then then
echo "<table align=center frame=void width=95%% cellpadding=5%%>"
cat automatic/COLVAR.list cat automatic/COLVAR.list
echo "</table>"
elif [ "$LINE" = "@ANALYSIS@" ] elif [ "$LINE" = "@ANALYSIS@" ]
then then
echo "<table align=center frame=void width=95%% cellpadding=5%%>"
cat automatic/ANALYSIS.list cat automatic/ANALYSIS.list
echo "</table>"
elif [ "$LINE" = "@BIAS@" ] elif [ "$LINE" = "@BIAS@" ]
then then
echo "<table align=center frame=void width=95%% cellpadding=5%%>"
cat automatic/BIAS.list cat automatic/BIAS.list
echo "</table>"
elif [ "$LINE" = "@FUNCTION@" ] elif [ "$LINE" = "@FUNCTION@" ]
then then
echo "<table align=center frame=void width=95%% cellpadding=5%%>"
cat automatic/FUNCTION.list cat automatic/FUNCTION.list
echo "</table>"
elif [ "$LINE" = "@TOPOLOGY@" ] elif [ "$LINE" = "@TOPOLOGY@" ]
then then
echo "<table align=center frame=void width=95%% cellpadding=5%%>"
cat automatic/TOPOLOGY.list cat automatic/TOPOLOGY.list
echo "</table>"
elif [ "$LINE" = "@VATOM@" ] elif [ "$LINE" = "@VATOM@" ]
then then
echo "<table align=center frame=void width=95%% cellpadding=5%%>"
cat automatic/VATOM.list cat automatic/VATOM.list
echo "</table>"
elif [ "$LINE" = "@TOOLS@" ] elif [ "$LINE" = "@TOOLS@" ]
then then
echo "<table align=center frame=void width=95%% cellpadding=5%%>"
cat automatic/TOOLS.list cat automatic/TOOLS.list
echo "</table>"
elif [ "$LINE" = "@CODES@" ] elif [ "$LINE" = "@CODES@" ]
then then
echo "<table align=center frame=void width=95%% cellpadding=5%%>"
cat automatic/codes.list cat automatic/codes.list
echo "</table>"
else else
echo -E "$LINE" echo -E "$LINE"
fi fi
......
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