Skip to content
Snippets Groups Projects
Commit c6ea7c3e authored by Giovanni Bussi's avatar Giovanni Bussi
Browse files

PCARMSD: added SQUARE_ROOT as synonimous of SQUARE-ROOT

parent fd030eb6
No related branches found
No related tags found
No related merge requests found
...@@ -76,6 +76,7 @@ void PCARMSD::registerKeywords(Keywords& keys) { ...@@ -76,6 +76,7 @@ void PCARMSD::registerKeywords(Keywords& keys) {
keys.addOutputComponent("eig","default","the projections on each eigenvalue are stored on values labeled eig-1, eig-2, ..."); keys.addOutputComponent("eig","default","the projections on each eigenvalue are stored on values labeled eig-1, eig-2, ...");
keys.addOutputComponent("residual","default","the distance of the present configuration from the configuration supplied as AVERAGE in terms of MSD after optimal alignment "); keys.addOutputComponent("residual","default","the distance of the present configuration from the configuration supplied as AVERAGE in terms of MSD after optimal alignment ");
keys.addFlag("SQUARED-ROOT",false," This should be setted if you want RMSD instead of MSD "); keys.addFlag("SQUARED-ROOT",false," This should be setted if you want RMSD instead of MSD ");
keys.addFlag("SQUARED_ROOT",false," Same as SQUARED-ROOT");
} }
PCARMSD::PCARMSD(const ActionOptions&ao): PCARMSD::PCARMSD(const ActionOptions&ao):
...@@ -88,6 +89,7 @@ PCARMSD::PCARMSD(const ActionOptions&ao): ...@@ -88,6 +89,7 @@ PCARMSD::PCARMSD(const ActionOptions&ao):
string f_eigenvectors; string f_eigenvectors;
parse("EIGENVECTORS",f_eigenvectors); parse("EIGENVECTORS",f_eigenvectors);
bool sq; parseFlag("SQUARED-ROOT",sq); bool sq; parseFlag("SQUARED-ROOT",sq);
if(!sq) parseFlag("SQUARED_ROOT",sq);
if (sq) { squared=false; } if (sq) { squared=false; }
checkRead(); checkRead();
......
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