typedef struct {
real rij_3;
real rij_6;
- bool bNOE;
+ gmx_bool bNOE;
real tauc,dtauc,S2,dS2;
complex y2;
complex Ylm[5];
complex calc_ylm(int m,rvec rij,real r2,real r_3,real r_6)
{
- static bool bFirst=TRUE;
+ static gmx_bool bFirst=TRUE;
static real y0,y1,y2;
real x,y,z,xsq,ysq,rxy,r1,cphi,sphi,cth,sth,fac;
complex cs;
dyda[2] = x*tau1*tau1*(1-a[1])*eee;
}
-void fit_one(bool bVerbose,
+void fit_one(gmx_bool bVerbose,
int nframes,real x[],real y[],real dy[],real ftol,
real *S2,real *dS2,real *tauc,real *dtauc)
{
real *a,**covar,**alpha;
real chisq,ochisq,alamda;
- bool bCont;
+ gmx_bool bCont;
int i,j,ma,mfit,*lista;
ma=mfit=2;
sfree(lista);
}
-void calc_tauc(bool bVerbose,int npair,t_pair pair[],real dt,
+void calc_tauc(gmx_bool bVerbose,int npair,t_pair pair[],real dt,
int nframes,t_sij spec[],real **corr)
{
FILE *fp;
do_view(noefn,NULL);
}
-void spectrum(bool bVerbose,
- char *trj,char *shifts,bool bAbInitio,
+void spectrum(gmx_bool bVerbose,
+ char *trj,char *shifts,gmx_bool bAbInitio,
char *corrfn,char *noefn,
- int maxframes,bool bFour,bool bFit,int nrestart,
+ int maxframes,gmx_bool bFour,gmx_bool bFit,int nrestart,
int npair,t_pair pair[],int nat,real chem_shifts[],
real taum,real maxdist,
real w_rls[],rvec xp[],t_idef *idef)
static int nlevels = 15;
static int nrestart = 1;
static int maxframes = 100;
- static bool bFFT = TRUE,bFit = TRUE, bVerbose = TRUE;
+ static gmx_bool bFFT = TRUE,bFit = TRUE, bVerbose = TRUE;
t_pargs pa[] = {
{ "-taum", FALSE, etREAL, &taum,
"Rotational correlation time for your molecule. It is obligatory to pass this option" },