Added QMMMOptions class for managing mdp and KVT I/O

[alexxy/gromacs.git] / src / gromacs / applied_forces / qmmm / qmmmtypes.h

diff --git a/src/gromacs/applied_forces/qmmm/qmmmtypes.h b/src/gromacs/applied_forces/qmmm/qmmmtypes.h
index 37eebc77f887a57f117da1bcdc69de07680b666d..2977fcaf8d4143b06173a7d73d6fac98b0084221 100644 (file)
--- a/src/gromacs/applied_forces/qmmm/qmmmtypes.h
+++ b/src/gromacs/applied_forces/qmmm/qmmmtypes.h
@@ -48,6 +48,7 @@
 #include <vector>
 
 #include "gromacs/math/vectypes.h"
+#include "gromacs/utility/basedefinitions.h"
 #include "gromacs/utility/classhelpers.h"
 #include "gromacs/utility/enumerationhelpers.h"
 #include "gromacs/utility/real.h"
@@ -117,7 +118,7 @@ struct QMMMParameters
     //! Total charge of QM system (default 0)
     int qmCharge_ = 0;
     //! Total multiplicity of QM system (default 1)
-    int qmMult_ = 1;
+    int qmMultiplicity_ = 1;
     //! Method used for QM calculation (default DFT with PBE functional)
     QMMMQMMethod qmMethod_ = QMMMQMMethod::PBE;
     /*! \brief String containing name of the CP2K files (*.inp, *.out, *.pdb)