#include "gromacs/math/paddedvector.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/md_enums.h"
-#include "gromacs/utility/arrayref.h"
-#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/real.h"
public:
ekinstate_t();
- gmx_bool bUpToDate; //!< Test if all data is up to date
+ bool bUpToDate; //!< Test if all data is up to date
int ekin_n; //!< The number of tensors
tensor* ekinh; //!< Half step Ekin, size \p ekin_n
tensor* ekinf; //!< Full step Ekin, size \p ekin_n
{
int nlambda; //!< total number of lambda states - for history
- gmx_bool bEquil; //!< Have we reached equilibration
- int* n_at_lam; //!< number of points observed at each lambda
- real* wl_histo; //!< histogram for WL flatness determination
- real wl_delta; //!< current wang-landau delta
+ bool bEquil; //!< Have we reached equilibration
+ int* n_at_lam; //!< number of points observed at each lambda
+ real* wl_histo; //!< histogram for WL flatness determination
+ real wl_delta; //!< current wang-landau delta
real* sum_weights; //!< weights of the states
real* sum_dg; //!< free energies of the states -- not actually used for weighting, but informational
void init_dfhist_state(t_state* state, int dfhistNumLambda);
/*! \brief Compares two states, write the differences to stdout */
-void comp_state(const t_state* st1, const t_state* st2, gmx_bool bRMSD, real ftol, real abstol);
+void comp_state(const t_state* st1, const t_state* st2, bool bRMSD, real ftol, real abstol);
/*! \brief Allocates an rvec pointer and copy the contents of v to it */
rvec* makeRvecArray(gmx::ArrayRef<const gmx::RVec> v, gmx::index n);