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Add lambda state to dhdl.xvg with AWH fep
[alexxy/gromacs.git]
/
src
/
gromacs
/
applied_forces
/
awh
/
read_params.h
diff --git
a/src/gromacs/applied_forces/awh/read_params.h
b/src/gromacs/applied_forces/awh/read_params.h
index 22247ae48065f2032f2b99b6a286719026d6e606..9e33649a60b7025990317aaf5c9c3c2bcccb5ba0 100644
(file)
--- a/
src/gromacs/applied_forces/awh/read_params.h
+++ b/
src/gromacs/applied_forces/awh/read_params.h
@@
-100,6
+100,9
@@
void setStateDependentAwhParams(AwhParams* awhParams,
const gmx_mtop_t& mtop,
warninp_t wi);
+//! Returns true when AWH has a bias with a free energy lambda state dimension
+bool awhHasFepLambdaDimension(const AwhParams& awhParams);
+
} // namespace gmx
#endif /* GMX_AWH_READPARAMS_H */