}
-static bool lambda_same(double lambda1, double lambda2)
+static gmx_bool lambda_same(double lambda1, double lambda2)
{
return gmx_within_tol(lambda1, lambda2, 10*GMX_REAL_EPS);
}
for(i=0; i<nfile; i++)
{
barlambda_t *bl=bl_head->next;
- bool inserted=FALSE;
+ gmx_bool inserted=FALSE;
while(bl != bl_head)
{
double *dx, double *xmin, int nbin_default)
{
int i,j;
- bool dx_set=FALSE;
- bool xmin_set=FALSE;
+ gmx_bool dx_set=FALSE;
+ gmx_bool xmin_set=FALSE;
- bool xmax_set=FALSE;
- bool xmax_set_hard=FALSE; /* whether the xmax is bounded by the limits of
+ gmx_bool xmax_set=FALSE;
+ gmx_bool xmax_set_hard=FALSE; /* whether the xmax is bounded by the limits of
a histogram */
double xmax=-1;
barlambda_t *bl;
int nsets=0;
char **setnames=NULL;
- bool first_set=FALSE;
+ gmx_bool first_set=FALSE;
/* histogram data: */
int *hist=NULL;
int nbin=0;
int nlambda=0;
barres_t *res;
int i;
- bool dhdl=FALSE;
- bool first=TRUE;
+ gmx_bool dhdl=FALSE;
+ gmx_bool first=TRUE;
/* first count the barlambdas */
bl=bl_head->next;
static void calc_bar(barres_t *br, double tol,
- int npee_min, int npee_max, bool *bEE,
+ int npee_min, int npee_max, gmx_bool *bEE,
double *partsum)
{
int npee,p;
}
-static double legend2lambda(char *fn,const char *legend,bool bdhdl)
+static double legend2lambda(char *fn,const char *legend,gmx_bool bdhdl)
{
double lambda=0;
const char *ptr;
return lambda;
}
-static bool subtitle2lambda(const char *subtitle,double *lambda)
+static gmx_bool subtitle2lambda(const char *subtitle,double *lambda)
{
- bool bFound;
+ gmx_bool bFound;
char *ptr;
bFound = FALSE;
}
static void read_edr_rawdh(barsim_t *ba, t_enxblock *blk, int id,
- bool lambda_set, double starttime,
+ gmx_bool lambda_set, double starttime,
double endtime)
{
int j;
- bool allocated;
+ gmx_bool allocated;
if (starttime < 0 || endtime < 0)
{
}
static void read_edr_hist(barsim_t *ba, t_enxblock *blk, int id,
- bool lambda_set,
+ gmx_bool lambda_set,
double starttime, double endtime)
{
int j;
ener_file_t fp;
t_enxframe *fr;
int nblocks=0;
- bool lambda_set=FALSE;
+ gmx_bool lambda_set=FALSE;
int nre;
gmx_enxnm_t *enm=NULL;
static real begin=0,end=-1,temp=-1;
int nd=2,nbmin=5,nbmax=5;
int nbin=100;
- bool calc_s,calc_v;
+ gmx_bool calc_s,calc_v;
t_pargs pa[] = {
{ "-b", FALSE, etREAL, {&begin}, "Begin time for BAR" },
{ "-e", FALSE, etREAL, {&end}, "End time for BAR" },
char kteformat[STRLEN], skteformat[STRLEN];
output_env_t oenv;
double kT, beta;
- bool result_OK=TRUE,bEE=TRUE;
+ gmx_bool result_OK=TRUE,bEE=TRUE;
- bool disc_err=FALSE;
+ gmx_bool disc_err=FALSE;
double sum_disc_err=0.; /* discretization error */
- bool histrange_err=FALSE;
+ gmx_bool histrange_err=FALSE;
double sum_histrange_err=0.; /* histogram range error */
double stat_err=0.; /* statistical error */