int nnucl;
atom_id shell; /* The shell id */
atom_id nucl1,nucl2,nucl3; /* The nuclei connected to the shell */
- /* bool bInterCG; */ /* Coupled to nuclei outside cg? */
+ /* gmx_bool bInterCG; */ /* Coupled to nuclei outside cg? */
real k; /* force constant */
real k_1; /* 1 over force constant */
rvec xold;
int nshell_gl; /* The number of shells in the system */
t_shell *shell_gl; /* All the shells (for DD only) */
int *shell_index_gl; /* Global shell index (for DD only) */
- bool bInterCG; /* Are there inter charge-group shells? */
+ gmx_bool bInterCG; /* Are there inter charge-group shells? */
int nshell; /* The number of local shells */
t_shell *shell; /* The local shells */
int shell_nalloc; /* The allocation size of shell */
- bool bPredict; /* Predict shell positions */
- bool bForceInit; /* Force initialization of shell positions */
+ gmx_bool bPredict; /* Predict shell positions */
+ gmx_bool bForceInit; /* Force initialization of shell positions */
int nflexcon; /* The number of flexible constraints */
rvec *x[2]; /* Array for iterative minimization */
rvec *f[2]; /* Array for iterative minimization */
static void predict_shells(FILE *fplog,rvec x[],rvec v[],real dt,
int ns,t_shell s[],
- real mass[],gmx_mtop_t *mtop,bool bInit)
+ real mass[],gmx_mtop_t *mtop,gmx_bool bInit)
{
int i,m,s1,n1,n2,n3;
real dt_1,dt_2,dt_3,fudge,tm,m1,m2,m3;
lambda,dvdlambda,NULL,NULL,nrnb,econqDeriv_FlexCon,FALSE,0,0);
}
-int relax_shell_flexcon(FILE *fplog,t_commrec *cr,bool bVerbose,
+int relax_shell_flexcon(FILE *fplog,t_commrec *cr,gmx_bool bVerbose,
gmx_large_int_t mdstep,t_inputrec *inputrec,
- bool bDoNS,int force_flags,
- bool bStopCM,
+ gmx_bool bDoNS,int force_flags,
+ gmx_bool bStopCM,
gmx_localtop_t *top,
gmx_mtop_t* mtop,
gmx_constr_t constr,
gmx_groups_t *groups,
struct gmx_shellfc *shfc,
t_forcerec *fr,
- bool bBornRadii,
+ gmx_bool bBornRadii,
double t,rvec mu_tot,
- int natoms,bool *bConverged,
+ int natoms,gmx_bool *bConverged,
gmx_vsite_t *vsite,
FILE *fp_field)
{
real sf_dir,invdt;
real ftol,xiH,xiS,dum=0;
char sbuf[22];
- bool bCont,bInit;
+ gmx_bool bCont,bInit;
int nat,dd_ac0,dd_ac1=0,i;
int start=md->start,homenr=md->homenr,end=start+homenr,cg0,cg1;
int nflexcon,g,number_steps,d,Min=0,count=0;