t_iatom *forceatoms;
int i,j,nat,n,type,nviol,ndr,label;
real ener,rt,mviol,tviol,viol,lam,dvdl,drt;
- static bool bFirst=TRUE;
+ static gmx_bool bFirst=TRUE;
lam =0;
dvdl =0;
typedef struct {
int index;
- bool bCore;
+ gmx_bool bCore;
real up1,r,rT3,rT6,viol,violT3,violT6;
} t_dr_stats;
static const char *core[] = { "All restraints", "Core restraints" };
static const char *tp[] = { "linear", "third power", "sixth power" };
real viol_tot,viol_max,viol=0;
- bool bCore;
+ gmx_bool bCore;
int nviol,nrestr;
int i,kkk;
}
}
-static void dump_viol(FILE *log,int ndr,t_dr_stats *drs,bool bLinear)
+static void dump_viol(FILE *log,int ndr,t_dr_stats *drs,gmx_bool bLinear)
{
int i;
}
}
-static bool is_core(int i,int isize,atom_id index[])
+static gmx_bool is_core(int i,int isize,atom_id index[])
{
int kk;
- bool bIC = FALSE;
+ gmx_bool bIC = FALSE;
for(kk=0; !bIC && (kk<isize); kk++)
bIC = (index[kk] == i);
static void dump_disre_matrix(const char *fn,t_dr_result *dr,int ndr,
int nsteps,t_idef *idef,gmx_mtop_t *mtop,
- real max_dr,int nlevels,bool bThird)
+ real max_dr,int nlevels,gmx_bool bThird)
{
FILE *fp;
int *resnr;
static int ntop = 0;
static int nlevels = 20;
static real max_dr = 0;
- static bool bThird = TRUE;
+ static gmx_bool bThird = TRUE;
t_pargs pa[] = {
{ "-ntop", FALSE, etINT, {&ntop},
"Number of large violations that are stored in the log file every step" },
real t;
rvec *x,*f,*xav=NULL;
matrix box;
- bool bPDB;
+ gmx_bool bPDB;
int isize;
atom_id *index=NULL,*ind_fit=NULL;
char *grpname;