namespace gmx
{
-template <typename T> class ArrayRef;
+template<typename T>
+class ArrayRef;
class Constraints;
class MDLogger;
class SimulationSignaller;
-}
+} // namespace gmx
/* Define a number of flags to better control the information
* passed to compute_globals in md.c and global_stat.
*/
/* we are computing the kinetic energy from average velocities */
-#define CGLO_EKINAVEVEL (1u<<2u)
+#define CGLO_EKINAVEVEL (1u << 2u)
/* we are removing the center of mass momenta */
-#define CGLO_STOPCM (1u<<3u)
+#define CGLO_STOPCM (1u << 3u)
/* bGStat is defined in do_md */
-#define CGLO_GSTAT (1u<<4u)
+#define CGLO_GSTAT (1u << 4u)
/* Sum the energy terms in global computation */
-#define CGLO_ENERGY (1u<<6u)
+#define CGLO_ENERGY (1u << 6u)
/* Sum the kinetic energy terms in global computation */
-#define CGLO_TEMPERATURE (1u<<7u)
+#define CGLO_TEMPERATURE (1u << 7u)
/* Sum the kinetic energy terms in global computation */
-#define CGLO_PRESSURE (1u<<8u)
+#define CGLO_PRESSURE (1u << 8u)
/* Sum the constraint term in global computation */
-#define CGLO_CONSTRAINT (1u<<9u)
+#define CGLO_CONSTRAINT (1u << 9u)
/* Reading ekin from the trajectory */
-#define CGLO_READEKIN (1u<<10u)
+#define CGLO_READEKIN (1u << 10u)
/* we need to reset the ekin rescaling factor here */
-#define CGLO_SCALEEKIN (1u<<11u)
+#define CGLO_SCALEEKIN (1u << 11u)
/* After a new DD partitioning, we need to set a flag to schedule
* global reduction of the total number of bonded interactions that
* will be computed, to check none are missing. */
-#define CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS (1u<<12u)
+#define CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS (1u << 12u)
/*! \brief Return the number of steps that will take place between
* intra-simulation communications, given the constraints of the
* inputrec. */
-int computeGlobalCommunicationPeriod(const gmx::MDLogger &mdlog,
- t_inputrec *ir,
- const t_commrec *cr);
+int computeGlobalCommunicationPeriod(const gmx::MDLogger& mdlog, t_inputrec* ir, const t_commrec* cr);
/*! \brief Return true if the \p value is equal across the set of multi-simulations
*
* \todo This duplicates some of check_multi_int. Consolidate. */
-bool multisim_int_all_are_equal(const gmx_multisim_t *ms,
- int64_t value);
+bool multisim_int_all_are_equal(const gmx_multisim_t* ms, int64_t value);
-void rerun_parallel_comm(t_commrec *cr, t_trxframe *fr,
- gmx_bool *bLastStep);
+void rerun_parallel_comm(t_commrec* cr, t_trxframe* fr, gmx_bool* bLastStep);
//! \brief Allocate and initialize node-local state entries
-void set_state_entries(t_state *state, const t_inputrec *ir);
+void set_state_entries(t_state* state, const t_inputrec* ir);
/* Set the lambda values in the global state from a frame read with rerun */
-void setCurrentLambdasRerun(int64_t step, const t_lambda *fepvals,
- const t_trxframe *rerun_fr, const double *lam0,
- t_state *globalState);
+void setCurrentLambdasRerun(int64_t step,
+ const t_lambda* fepvals,
+ const t_trxframe* rerun_fr,
+ const double* lam0,
+ t_state* globalState);
/* Set the lambda values at each step of mdrun when they change */
-void setCurrentLambdasLocal(int64_t step, const t_lambda *fepvals,
- const double *lam0, gmx::ArrayRef<real> lambda,
- int currentFEPState);
+void setCurrentLambdasLocal(int64_t step,
+ const t_lambda* fepvals,
+ const double* lam0,
+ gmx::ArrayRef<real> lambda,
+ int currentFEPState);
-int multisim_min(const gmx_multisim_t *ms, int nmin, int n);
+int multisim_min(const gmx_multisim_t* ms, int nmin, int n);
/* Set an appropriate value for n across the whole multi-simulation */
* and for COM removal with rotational and acceleration correction modes.
* Velocities v are needed for kinetic energy calculation and for COM removal.
*/
-void compute_globals(gmx_global_stat *gstat, t_commrec *cr, const t_inputrec *ir,
- t_forcerec *fr, gmx_ekindata_t *ekind,
- const rvec *x, const rvec *v, const matrix box,
- real vdwLambda, const t_mdatoms *mdatoms,
- t_nrnb *nrnb, t_vcm *vcm, gmx_wallcycle_t wcycle,
- gmx_enerdata_t *enerd, tensor force_vir, tensor shake_vir, tensor total_vir,
- tensor pres, rvec mu_tot, gmx::Constraints *constr,
- gmx::SimulationSignaller *signalCoordinator,
- const matrix lastbox, int *totalNumberOfBondedInteractions,
- gmx_bool *bSumEkinhOld, int flags);
+void compute_globals(gmx_global_stat* gstat,
+ t_commrec* cr,
+ const t_inputrec* ir,
+ t_forcerec* fr,
+ gmx_ekindata_t* ekind,
+ const rvec* x,
+ const rvec* v,
+ const matrix box,
+ real vdwLambda,
+ const t_mdatoms* mdatoms,
+ t_nrnb* nrnb,
+ t_vcm* vcm,
+ gmx_wallcycle_t wcycle,
+ gmx_enerdata_t* enerd,
+ tensor force_vir,
+ tensor shake_vir,
+ tensor total_vir,
+ tensor pres,
+ rvec mu_tot,
+ gmx::Constraints* constr,
+ gmx::SimulationSignaller* signalCoordinator,
+ const matrix lastbox,
+ int* totalNumberOfBondedInteractions,
+ gmx_bool* bSumEkinhOld,
+ int flags);
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff