static const char *sepdvdlformat=" %-30s V %12.5e dVdl %12.5e\n";
void calc_vir(FILE *fplog,int nxf,rvec x[],rvec f[],tensor vir,
- bool bScrewPBC,matrix box);
+ gmx_bool bScrewPBC,matrix box);
/* Calculate virial for nxf atoms, and add it to vir */
void f_calc_vir(FILE *fplog,int i0,int i1,rvec x[],rvec f[],tensor vir,
#define GMX_MAKETABLES_14ONLY (1<<1)
t_forcetable make_tables(FILE *fp,const output_env_t oenv,
- const t_forcerec *fr, bool bVerbose,
+ const t_forcerec *fr, gmx_bool bVerbose,
const char *fn, real rtab,int flags);
/* Return tables for inner loops. When bVerbose the tables are printed
* to .xvg files
int natoms_force_constr,int natoms_f_novirsum);
/* Set the number of cg's and atoms for the force calculation */
-bool can_use_allvsall(const t_inputrec *ir, const gmx_mtop_t *mtop,
- bool bPrintNote,t_commrec *cr,FILE *fp);
+gmx_bool can_use_allvsall(const t_inputrec *ir, const gmx_mtop_t *mtop,
+ gmx_bool bPrintNote,t_commrec *cr,FILE *fp);
/* Returns if we can use all-vs-all loops.
* If bPrintNote==TRUE, prints a note, if necessary, to stderr
* and fp (if !=NULL) on the master node.
const gmx_mtop_t *mtop,
const t_commrec *cr,
matrix box,
- bool bMolEpot,
+ gmx_bool bMolEpot,
const char *tabfn,
const char *tabpfn,
const char *tabbfn,
- bool bNoSolvOpt,
+ gmx_bool bNoSolvOpt,
real print_force);
/* The Force rec struct must be created with mk_forcerec
- * The booleans have the following meaning:
+ * The gmx_booleans have the following meaning:
* bSetQ: Copy the charges [ only necessary when they change ]
* bMolEpot: Use the free energy stuff per molecule
* print_force >= 0: print forces for atoms with force >= print_force
/* Free all memory associated with enerd */
void reset_enerdata(t_grpopts *opts,
- t_forcerec *fr,bool bNS,
+ t_forcerec *fr,gmx_bool bNS,
gmx_enerdata_t *enerd,
- bool bMaster);
+ gmx_bool bMaster);
/* Resets the energy data, if bNS=TRUE also zeros the long-range part */
void sum_epot(t_grpopts *opts,gmx_enerdata_t *enerd);
real lambda,t_graph *graph,
t_forcerec *fr,gmx_vsite_t *vsite,rvec mu_tot,
double t,FILE *field,gmx_edsam_t ed,
- bool bBornRadii,
+ gmx_bool bBornRadii,
int flags);
/* Communicate coordinates (if parallel).
* Do neighbor searching (if necessary).
real lambda,
real *dvdlambda,
gmx_grppairener_t *grppener,
- bool bFillGrid,
- bool bDoLongRange,
- bool bDoForces,
+ gmx_bool bFillGrid,
+ gmx_bool bDoLongRange,
+ gmx_bool bDoForces,
rvec *f);
/* Call the neighborsearcher */
gmx_localtop_t *top,
gmx_genborn_t *born,
t_atomtypes *atype,
- bool bBornRadii,
+ gmx_bool bBornRadii,
matrix box,
real lambda,
t_graph *graph,