Fix random typos

[alexxy/gromacs.git] / src / gromacs / mdlib / coupling.h

diff --git a/src/gromacs/mdlib/coupling.h b/src/gromacs/mdlib/coupling.h
index 92333c5cca85786e228f5e76c8c5b3b3007f0c95..65b5fe74ff88e7c27051f720e29e02ba9a8015a3 100644 (file)
--- a/src/gromacs/mdlib/coupling.h
+++ b/src/gromacs/mdlib/coupling.h
@@ -45,6 +45,7 @@
 
 #include "gromacs/math/vectypes.h"
 #include "gromacs/mdtypes/md_enums.h"
+#include "gromacs/utility/enumerationhelpers.h"
 #include "gromacs/utility/real.h"
 
 class gmx_ekindata_t;
@@ -152,9 +153,9 @@ void trotter_update(const t_inputrec*                   ir,
                     gmx::ArrayRef<const real>           invMass,
                     const t_extmass*                    MassQ,
                     gmx::ArrayRef<std::vector<int>>     trotter_seqlist,
-                    int                                 trotter_seqno);
+                    TrotterSequence                     trotter_seqno);
 
-std::array<std::vector<int>, ettTSEQMAX>
+gmx::EnumerationArray<TrotterSequence, std::vector<int>>
 init_npt_vars(const t_inputrec* ir, t_state* state, t_extmass* Mass, bool bTrotter);
 
 real NPT_energy(const t_inputrec* ir, const t_state* state, const t_extmass* MassQ);
@@ -174,6 +175,16 @@ void rescale_velocities(const gmx_ekindata_t*               ekind,
                         gmx::ArrayRef<gmx::RVec>            v);
 /* Rescale the velocities with the scaling factor in ekind */
 
+/*!
+ * \brief Compute the new annealing temperature for a temperature group
+ *
+ * \param inputrec          The input record
+ * \param temperatureGroup  The temperature group
+ * \param time              The current time
+ * \return  The new reference temperature for the group
+ */
+real computeAnnealingTargetTemperature(const t_inputrec& inputrec, int temperatureGroup, real time);
+
 //! Check whether we do simulated annealing.
 bool doSimulatedAnnealing(const t_inputrec* ir);
 
@@ -255,11 +266,15 @@ void pleaseCiteCouplingAlgorithms(FILE* fplog, const t_inputrec& ir);
  *       the default code path.
  *
  * \param[in] kk     present value of the kinetic energy of the atoms to be thermalized (in
- * arbitrary units) \param[in] sigma  target average value of the kinetic energy (ndeg k_b T/2)  (in
- * the same units as kk) \param[in] ndeg   number of degrees of freedom of the atoms to be
- * thermalized \param[in] taut   relaxation time of the thermostat, in units of 'how often this
- * routine is called' \param[in] step   the time step this routine is called on \param[in] seed the
- * random number generator seed \return  the new kinetic energy
+ *                   arbitrary units)
+ * \param[in] sigma  target average value of the kinetic energy (ndeg k_b T/2)  (in
+ *                   the same units as kk)
+ * \param[in] ndeg   number of degrees of freedom of the atoms to be thermalized
+ * \param[in] taut   relaxation time of the thermostat, in units of 'how often this
+ *                   routine is called'
+ * \param[in] step   the time step this routine is called on
+ * \param[in] seed   the random number generator seed
+ * \return  the new kinetic energy
  */
 real vrescale_resamplekin(real kk, real sigma, real ndeg, real taut, int64_t step, int64_t seed);