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Fix for corner case in shortcut storage that is used by PlumedToHTML
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If you have a numbered keyword like STRUCTURE and an action name like MY_STRUCTURE
then the action name would not have been output.  This check in resolves this problem
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Gareth Aneurin Tribello authored and Gareth Aneurin Tribello committed May 20, 2024
1 parent cc0bac3 commit 51061a1
Showing 1 changed file with 2 additions and 3 deletions.
5 changes: 2 additions & 3 deletions src/core/ActionShortcut.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -143,8 +143,7 @@ void ActionShortcut::addToSavedInputLines( const std::string& line ) {
for(unsigned j=0; j<numberedkeys.size(); ++j) {
if( words[i].find(numberedkeys[j])!=std::string::npos && words[i].substr(0,numberedkeys[j].length()+1)!=numberedkeys[j]+"=" ) { notnumbered=false; break; }
}
if( notnumbered ) {
printf("CHECK %s \n", words[i].c_str() );
if( notnumbered || words[i]==actname ) {
if( words[i].find(" ")!=std::string::npos) {
std::size_t eq=words[i].find_first_of("=");
reducedline += words[i].substr(0,eq) + "={" + words[i].substr(eq+1) + "} ";
Expand All @@ -169,7 +168,7 @@ void ActionShortcut::addToSavedInputLines( const std::string& line ) {
reducedline += " # Action input conctinues with ";
for(unsigned j=0; j<numberedkeys.size(); ++j) {
std::string num; Tools::convert( ninstances[j], num );
reducedline += num + " " + numberedkeys[j] + "n keywords, ";
if( ninstances[j]>0 ) reducedline += num + " further " + numberedkeys[j] + "n keywords, ";
}
}
savedInputLines.push_back( reducedline );
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Found broken examples in automatic/ANGLES.tmp
Found broken examples in automatic/ANN.tmp
Found broken examples in automatic/CAVITY.tmp
Found broken examples in automatic/CLASSICAL_MDS.tmp
Found broken examples in automatic/CLUSTER_DIAMETER.tmp
Found broken examples in automatic/CLUSTER_DISTRIBUTION.tmp
Found broken examples in automatic/CLUSTER_PROPERTIES.tmp
Found broken examples in automatic/CONSTANT.tmp
Found broken examples in automatic/CONTACT_MATRIX.tmp
Found broken examples in automatic/CONTACT_MATRIX_PROPER.tmp
Found broken examples in automatic/COORDINATIONNUMBER.tmp
Found broken examples in automatic/DFSCLUSTERING.tmp
Found broken examples in automatic/DISTANCE_FROM_CONTOUR.tmp
Found broken examples in automatic/EDS.tmp
Found broken examples in automatic/EMMI.tmp
Found broken examples in automatic/ENVIRONMENTSIMILARITY.tmp
Found broken examples in automatic/FIND_CONTOUR.tmp
Found broken examples in automatic/FIND_CONTOUR_SURFACE.tmp
Found broken examples in automatic/FIND_SPHERICAL_CONTOUR.tmp
Found broken examples in automatic/FOURIER_TRANSFORM.tmp
Found broken examples in automatic/FUNCPATHGENERAL.tmp
Found broken examples in automatic/FUNCPATHMSD.tmp
Found broken examples in automatic/FUNNEL.tmp
Found broken examples in automatic/FUNNEL_PS.tmp
Found broken examples in automatic/GHBFIX.tmp
Found broken examples in automatic/GPROPERTYMAP.tmp
Found broken examples in automatic/HBOND_MATRIX.tmp
Found broken examples in automatic/INCLUDE.tmp
Found broken examples in automatic/INCYLINDER.tmp
Found broken examples in automatic/INENVELOPE.tmp
Found broken examples in automatic/INTERPOLATE_GRID.tmp
Found broken examples in automatic/LOCAL_AVERAGE.tmp
Found broken examples in automatic/MAZE_OPTIMIZER_BIAS.tmp
Found broken examples in automatic/MAZE_RANDOM_ACCELERATION_MD.tmp
Found broken examples in automatic/MAZE_SIMULATED_ANNEALING.tmp
Found broken examples in automatic/MAZE_STEERED_MD.tmp
Found broken examples in automatic/MULTICOLVARDENS.tmp
Found broken examples in automatic/OUTPUT_CLUSTER.tmp
Found broken examples in automatic/PAMM.tmp
Found broken examples in automatic/PCA.tmp
Found broken examples in automatic/PCAVARS.tmp
Found broken examples in automatic/PIV.tmp
Found broken examples in automatic/PLUMED.tmp
Found broken examples in automatic/PYCVINTERFACE.tmp
Found broken examples in automatic/PYTHONFUNCTION.tmp
Found broken examples in automatic/Q3.tmp
Found broken examples in automatic/Q4.tmp
Found broken examples in automatic/Q6.tmp
Found broken examples in automatic/QUATERNION.tmp
Found broken examples in automatic/SIZESHAPE_POSITION_LINEAR_PROJ.tmp
Found broken examples in automatic/SIZESHAPE_POSITION_MAHA_DIST.tmp
Found broken examples in automatic/SPRINT.tmp
Found broken examples in automatic/TETRAHEDRALPORE.tmp
Found broken examples in automatic/TORSIONS.tmp
Found broken examples in automatic/WHAM_WEIGHTS.tmp
Found broken examples in AnalysisPP.md
Found broken examples in CollectiveVariablesPP.md
Found broken examples in MiscelaneousPP.md

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