typedef struct {
real *ener;
exactsum_t *es;
- bool bExactStat;
+ gmx_bool bExactStat;
double av;
double rmsd;
double ee;
static int *select_it(int nre,char *nm[],int *nset)
{
- bool *bE;
+ gmx_bool *bE;
int n,k,j,i;
int *set;
- bool bVerbose = TRUE;
+ gmx_bool bVerbose = TRUE;
if ((getenv("VERBOSE")) != NULL)
bVerbose = FALSE;
static int *select_by_name(int nre,gmx_enxnm_t *nm,int *nset)
{
- bool *bE;
+ gmx_bool *bE;
int n,k,kk,j,i,nmatch,nind,nss;
int *set;
- bool bEOF,bVerbose = TRUE,bLong=FALSE;
+ gmx_bool bEOF,bVerbose = TRUE,bLong=FALSE;
char *ptr,buf[STRLEN];
const char *fm4="%3d %-14s";
const char *fm2="%3d %-34s";
gmx_large_int_t steps,np,p,bound_nb;
enerdat_t *ed;
exactsum_t *es;
- bool bAllZero;
+ gmx_bool bAllZero;
double x,sx,sy,sxx,sxy;
ener_ee_t *eee;
return buf;
}
-static void analyse_ener(bool bCorr,const char *corrfn,
- bool bFee,bool bSum,bool bFluct,bool bTempFluct,
- bool bVisco,const char *visfn,int nmol,
+static void analyse_ener(gmx_bool bCorr,const char *corrfn,
+ gmx_bool bFee,gmx_bool bSum,gmx_bool bFluct,gmx_bool bTempFluct,
+ gmx_bool bVisco,const char *visfn,int nmol,
int nconstr,
gmx_large_int_t start_step,double start_t,
gmx_large_int_t step,double t,
double time[], real reftemp,
enerdata_t *edat,
- int nset,int set[],bool *bIsEner,
+ int nset,int set[],gmx_bool *bIsEner,
char **leg,gmx_enxnm_t *enm,
real Vaver,real ezero,
int nbmin,int nbmax,
fprintf(fp,"%12.6f",t);
}
-static void print1(FILE *fp,bool bDp,real e)
+static void print1(FILE *fp,gmx_bool bDp,real e)
{
if (bDp)
fprintf(fp," %16.12f",e);
ener_file_t enx;
int nre,timecheck,step,nenergy,nenergy2,maxenergy;
int i,j;
- bool bCont;
+ gmx_bool bCont;
real aver, beta;
real **eneset2;
double dE, sum;
"the energies must both be calculated from the same trajectory."
};
- static bool bSum=FALSE,bFee=FALSE,bPrAll=FALSE,bFluct=FALSE;
- static bool bDp=FALSE,bMutot=FALSE,bOrinst=FALSE,bOvec=FALSE;
+ static gmx_bool bSum=FALSE,bFee=FALSE,bPrAll=FALSE,bFluct=FALSE;
+ static gmx_bool bDp=FALSE,bMutot=FALSE,bOrinst=FALSE,bOvec=FALSE;
static int skip=0,nmol=1,nconstr=0,nbmin=5,nbmax=5;
static real reftemp=300.0,ezero=0;
t_pargs pa[] = {
real *bounds=NULL,*violaver=NULL,*oobs=NULL,*orient=NULL,*odrms=NULL;
int *index=NULL,*pair=NULL,norsel=0,*orsel=NULL,*or_label=NULL;
int nbounds=0,npairs;
- bool bDisRe,bDRAll,bORA,bORT,bODA,bODR,bODT,bORIRE,bOTEN;
- bool bFoundStart,bCont,bEDR,bVisco;
+ gmx_bool bDisRe,bDRAll,bORA,bORT,bODA,bODR,bODT,bORIRE,bOTEN;
+ gmx_bool bFoundStart,bCont,bEDR,bVisco;
double sum,sumaver,sumt,ener,dbl;
double *time=NULL;
real Vaver;
int *set=NULL,i,j,k,nset,sss;
- bool *bIsEner=NULL;
+ gmx_bool *bIsEner=NULL;
char **pairleg,**odtleg,**otenleg;
char **leg=NULL;
char **nms;