fprintf(out," Number of steps = %12d\n",nsteps);
}
-static void warn_step(FILE *fp,real ftol,bool bLastStep,bool bConstrain)
+static void warn_step(FILE *fp,real ftol,gmx_bool bLastStep,gmx_bool bConstrain)
{
if (bLastStep)
{
static void print_converged(FILE *fp,const char *alg,real ftol,
- gmx_large_int_t count,bool bDone,gmx_large_int_t nsteps,
+ gmx_large_int_t count,gmx_bool bDone,gmx_large_int_t nsteps,
real epot,real fmax, int nfmax, real fnorm)
{
char buf[STEPSTRSIZE];
static void write_em_traj(FILE *fplog,t_commrec *cr,
gmx_mdoutf_t *outf,
- bool bX,bool bF,const char *confout,
+ gmx_bool bX,gmx_bool bF,const char *confout,
gmx_mtop_t *top_global,
t_inputrec *ir,gmx_large_int_t step,
em_state_t *state,
wallcycle_stop(wcycle,ewcDOMDEC);
}
-static void evaluate_energy(FILE *fplog,bool bVerbose,t_commrec *cr,
+static void evaluate_energy(FILE *fplog,gmx_bool bVerbose,t_commrec *cr,
t_state *state_global,gmx_mtop_t *top_global,
em_state_t *ems,gmx_localtop_t *top,
t_inputrec *inputrec,
t_graph *graph,t_mdatoms *mdatoms,
t_forcerec *fr,rvec mu_tot,
gmx_enerdata_t *enerd,tensor vir,tensor pres,
- gmx_large_int_t count,bool bFirst)
+ gmx_large_int_t count,gmx_bool bFirst)
{
real t;
- bool bNS;
+ gmx_bool bNS;
int nabnsb;
tensor force_vir,shake_vir,ekin;
real dvdl,prescorr,enercorr,dvdlcorr;
double do_cg(FILE *fplog,t_commrec *cr,
int nfile,const t_filenm fnm[],
- const output_env_t oenv, bool bVerbose,bool bCompact,
+ const output_env_t oenv, gmx_bool bVerbose,gmx_bool bCompact,
int nstglobalcomm,
gmx_vsite_t *vsite,gmx_constr_t constr,
int stepout,
real epot_repl=0;
real pnorm;
t_mdebin *mdebin;
- bool converged,foundlower;
+ gmx_bool converged,foundlower;
rvec mu_tot;
- bool do_log=FALSE,do_ene=FALSE,do_x,do_f;
+ gmx_bool do_log=FALSE,do_ene=FALSE,do_x,do_f;
tensor vir,pres;
int number_steps,neval=0,nstcg=inputrec->nstcgsteep;
gmx_mdoutf_t *outf;
double do_lbfgs(FILE *fplog,t_commrec *cr,
int nfile,const t_filenm fnm[],
- const output_env_t oenv, bool bVerbose,bool bCompact,
+ const output_env_t oenv, gmx_bool bVerbose,gmx_bool bCompact,
int nstglobalcomm,
gmx_vsite_t *vsite,gmx_constr_t constr,
int stepout,
real diag,Epot0,Epot,EpotA,EpotB,EpotC;
real dgdx,dgdg,sq,yr,beta;
t_mdebin *mdebin;
- bool converged,first;
+ gmx_bool converged,first;
rvec mu_tot;
real fnorm,fmax;
- bool do_log,do_ene,do_x,do_f,foundlower,*frozen;
+ gmx_bool do_log,do_ene,do_x,do_f,foundlower,*frozen;
tensor vir,pres;
int start,end,number_steps;
gmx_mdoutf_t *outf;
double do_steep(FILE *fplog,t_commrec *cr,
int nfile, const t_filenm fnm[],
- const output_env_t oenv, bool bVerbose,bool bCompact,
+ const output_env_t oenv, gmx_bool bVerbose,gmx_bool bCompact,
int nstglobalcomm,
gmx_vsite_t *vsite,gmx_constr_t constr,
int stepout,
real ustep,dvdlambda,fnormn;
gmx_mdoutf_t *outf;
t_mdebin *mdebin;
- bool bDone,bAbort,do_x,do_f;
+ gmx_bool bDone,bAbort,do_x,do_f;
tensor vir,pres;
rvec mu_tot;
int nsteps;
double do_nm(FILE *fplog,t_commrec *cr,
int nfile,const t_filenm fnm[],
- const output_env_t oenv, bool bVerbose,bool bCompact,
+ const output_env_t oenv, gmx_bool bVerbose,gmx_bool bCompact,
int nstglobalcomm,
gmx_vsite_t *vsite,gmx_constr_t constr,
int stepout,
gmx_global_stat_t gstat;
t_graph *graph;
real t,lambda;
- bool bNS;
+ gmx_bool bNS;
tensor vir,pres;
rvec mu_tot;
rvec *fneg,*dfdx;
- bool bSparse; /* use sparse matrix storage format */
+ gmx_bool bSparse; /* use sparse matrix storage format */
size_t sz;
gmx_sparsematrix_t * sparse_matrix = NULL;
real * full_matrix = NULL;