diff --git a/CHANGES/v2.1.txt b/CHANGES/v2.1.txt index b2e5775df703ce204d8061936bbdf94f21da411b..5464148d83f5a08f567e66f86d36f25eb8e88f96 100644 --- a/CHANGES/v2.1.txt +++ b/CHANGES/v2.1.txt @@ -244,6 +244,9 @@ For users: Unreleased changes (will be included in 2.1.5) --------------------------------------------- +For users: +- PLUMED now reports an error when using \ref HISTOGRAM with FREE-ENERGY without USE_ALL_DATA. See \issue{175} + See branch \branch{v2.1} on git repository. diff --git a/CHANGES/v2.2.txt b/CHANGES/v2.2.txt index 93bed4c0ae8543b3693a5513bcc496e3e186e819..49e553b07e45b2a5cf27d425ea8e156749e05498 100644 --- a/CHANGES/v2.2.txt +++ b/CHANGES/v2.2.txt @@ -92,6 +92,10 @@ at what has been done to the other multicolvars in there for guidance. Sorry fo Unreleased changes (will be included in 2.2.1) --------------------------------------------- +For users: +- PLUMED now reports an error when using \ref HISTOGRAM with UNNORMALIZED without USE_ALL_DATA. See \issue{175} + + For developers: - ./configure is automatically relaunched when changing ./configure or Makefile.conf. This makes it more robust to switch between branches. diff --git a/src/analysis/Histogram.cpp b/src/analysis/Histogram.cpp index befe10b728fff85359ed663582350e2965f1e926..77c5a5a05262468064d3919d8f23ec7432e05815 100644 --- a/src/analysis/Histogram.cpp +++ b/src/analysis/Histogram.cpp @@ -108,6 +108,8 @@ HISTOGRAM ... ... HISTOGRAM \endverbatim +\bug Option FREE-ENERGY or UNNORMALIZED without USE_ALL_DATA is not working properly. See \issue{175}. + */ //+ENDPLUMEDOC @@ -234,6 +236,8 @@ void Histogram::performAnalysis(){ Grid* gg; IFile oldf; oldf.link(*this); if( usingMemory() && oldf.FileExist(gridfname) ){ + if(fenergy) error("FREE-ENERGY only works with USE_ALL_DATA"); + if(unnormalized) error("UNNORMALIZED only works with USE_ALL_DATA"); oldf.open(gridfname); gg = Grid::create( "probs", getArguments(), oldf, gmin, gmax, gbin, false, false, false ); oldf.close(); diff --git a/src/tools/SwitchingFunction.cpp b/src/tools/SwitchingFunction.cpp index 8213d92481a1260969f798896db2f63727af1e13..f2f977713ef8c004ba114fdda74608f3df310c69 100644 --- a/src/tools/SwitchingFunction.cpp +++ b/src/tools/SwitchingFunction.cpp @@ -61,7 +61,7 @@ s(r)=\frac{ 1 - \left(\frac{ r - d_0 }{ r_0 }\right)^{n} }{ 1 - \left(\frac{ r - \f$ </td> <td> {RATIONAL R_0=\f$r_0\f$ D_0=\f$d_0\f$ NN=\f$n\f$ MM=\f$m\f$} -</td> <td> \f$d_0=0.0\f$, \f$n=6\f$, \f$m=12\f$ </td> +</td> <td> \f$d_0=0.0\f$, \f$n=6\f$, \f$m=2n\f$ </td> </tr> <tr> <td> EXP </td> <td> \f$