static const char *grpnames[grNR] = {"0","1","I" };
-static bool bDebug = FALSE;
+static gmx_bool bDebug = FALSE;
#define HB_NO 0
#define HB_YES 1<<0
} t_hbEmap;
typedef struct {
- bool bHBmap,bDAnr,bGem;
+ gmx_bool bHBmap,bDAnr,bGem;
int wordlen;
/* The following arrays are nframes long */
int nframes,max_frames,maxhydro;
* - Erik Marklund May 29, 2006
*/
-static PSTYPE periodicIndex(ivec r, t_gemPeriod *per, bool daSwap) {
+static PSTYPE periodicIndex(ivec r, t_gemPeriod *per, gmx_bool daSwap) {
/* Try to merge hbonds on the fly. That means that if the
* acceptor and donor are mergable, then:
* 1) store the hb-info so that acceptor id > donor id,
return per->nper - 1 - (daSwap ? 0:1);
}
-static t_hbdata *mk_hbdata(bool bHBmap,bool bDAnr,bool oneHB, bool bGem, int gemmode)
+static t_hbdata *mk_hbdata(gmx_bool bHBmap,gmx_bool bDAnr,gmx_bool oneHB, gmx_bool bGem, int gemmode)
{
t_hbdata *hb;
return hb;
}
-static void mk_hbmap(t_hbdata *hb,bool bTwo)
+static void mk_hbmap(t_hbdata *hb,gmx_bool bTwo)
{
int i,j;
#define OFFSET(frame) (frame / 32)
#define MASK(frame) (1 << (frame % 32))
-static void _set_hb(unsigned int hbexist[],unsigned int frame,bool bValue)
+static void _set_hb(unsigned int hbexist[],unsigned int frame,gmx_bool bValue)
{
if (bValue)
hbexist[OFFSET(frame)] |= MASK(frame);
hbexist[OFFSET(frame)] &= ~MASK(frame);
}
-static bool is_hb(unsigned int hbexist[],int frame)
+static gmx_bool is_hb(unsigned int hbexist[],int frame)
{
return ((hbexist[OFFSET(frame)] & MASK(frame)) != 0) ? 1 : 0;
}
int maxhydro = min(hbd->maxhydro,hbd->d.nhydro[id]);
int wlen = hbd->wordlen;
int delta = 32*wlen;
- bool bGem = hbd->bGem;
+ gmx_bool bGem = hbd->bGem;
if (!hb->h[0]) {
hb->n0 = frame;
}
#define donor_index(d,grp,i) _donor_index(d,grp,i,__FILE__,__LINE__)
-static bool isInterchangable(t_hbdata *hb, int d, int a, int grpa, int grpd)
+static gmx_bool isInterchangable(t_hbdata *hb, int d, int a, int grpa, int grpd)
{
/* g_hbond doesn't allow overlapping groups */
if (grpa!=grpd)
static void add_hbond(t_hbdata *hb,int d,int a,int h,int grpd,int grpa,
- int frame,bool bMerge,int ihb,bool bContact, PSTYPE p)
+ int frame,gmx_bool bMerge,int ihb,gmx_bool bContact, PSTYPE p)
{
int k,id,ia,hh;
- bool daSwap = FALSE;
+ gmx_bool daSwap = FALSE;
if ((id = hb->d.dptr[d]) == NOTSET)
gmx_fatal(FARGS,"No donor atom %d",d+1);
}
/* Now a redundant function. It might find use at some point though. */
-static bool in_list(atom_id selection,int isize,atom_id *index)
+static gmx_bool in_list(atom_id selection,int isize,atom_id *index)
{
int i;
- bool bFound;
+ gmx_bool bFound;
bFound=FALSE;
for(i=0; (i<isize) && !bFound; i++)
static void search_acceptors(t_topology *top,int isize,
atom_id *index,t_acceptors *a,int grp,
- bool bNitAcc,
- bool bContact,bool bDoIt, unsigned char *datable)
+ gmx_bool bNitAcc,
+ gmx_bool bContact,gmx_bool bDoIt, unsigned char *datable)
{
int i,n;
}
static void search_donors(t_topology *top, int isize, atom_id *index,
- t_donors *ddd,int grp,bool bContact,bool bDoIt,
+ t_donors *ddd,int grp,gmx_bool bContact,gmx_bool bDoIt,
unsigned char *datable)
{
int i,j,nra,n;
t_functype func_type;
t_ilist *interaction;
atom_id nr1,nr2;
- bool stop;
+ gmx_bool stop;
if (!ddd->dptr) {
snew(ddd->dptr,top->atoms.nr);
}
}
-static t_gridcell ***init_grid(bool bBox,rvec box[],real rcut,ivec ngrid)
+static t_gridcell ***init_grid(gmx_bool bBox,rvec box[],real rcut,ivec ngrid)
{
t_gridcell ***grid;
int i,y,z;
void pbc_correct_gem(rvec dx,matrix box,rvec hbox);
static void build_grid(t_hbdata *hb,rvec x[], rvec xshell,
- bool bBox, matrix box, rvec hbox,
+ gmx_bool bBox, matrix box, rvec hbox,
real rcut, real rshell,
ivec ngrid, t_gridcell ***grid)
{
ivec grididx;
rvec invdelta,dshell,xtemp={0,0,0};
t_ncell *newgrid;
- bool bDoRshell,bInShell,bAcc;
+ gmx_bool bDoRshell,bInShell,bAcc;
real rshell2=0;
int gx,gy,gz;
int dum = -1;
bInShell=FALSE;
}
} else {
- bool bDone = FALSE;
+ gmx_bool bDone = FALSE;
while (!bDone)
{
bDone = TRUE;
void pbc_correct_gem(rvec dx,matrix box,rvec hbox)
{
int m;
- bool bDone = FALSE;
+ gmx_bool bDone = FALSE;
while (!bDone) {
bDone = TRUE;
for(m=DIM-1; m>=0; m--) {
*/
static int is_hbond(t_hbdata *hb,int grpd,int grpa,int d,int a,
real rcut, real r2cut, real ccut,
- rvec x[], bool bBox, matrix box,rvec hbox,
- real *d_ha, real *ang,bool bDA,int *hhh,
- bool bContact, bool bMerge, PSTYPE *p)
+ rvec x[], gmx_bool bBox, matrix box,rvec hbox,
+ real *d_ha, real *ang,gmx_bool bDA,int *hhh,
+ gmx_bool bContact, gmx_bool bMerge, PSTYPE *p)
{
int h,hh,id,ja,ihb;
rvec r_da,r_ha,r_dh, r={0, 0, 0};
ivec ri;
real rc2,r2c2,rda2,rha2,ca;
- bool HAinrange = FALSE; /* If !bDA. Needed for returning hbDist in a correct way. */
- bool daSwap = FALSE;
+ gmx_bool HAinrange = FALSE; /* If !bDA. Needed for returning hbDist in a correct way. */
+ gmx_bool daSwap = FALSE;
if (d == a)
return hbNo;
/* Added argument bContact for nicer output.
* Erik Marklund, June 29, 2006
*/
-static void merge_hb(t_hbdata *hb,bool bTwo, bool bContact){
+static void merge_hb(t_hbdata *hb,gmx_bool bTwo, gmx_bool bContact){
int i,inrnew,indnew,j,ii,jj,m,id,ia,grp,ogrp,ntmp;
unsigned int *htmp,*gtmp;
PSTYPE *ptmp;
/* Changed the contact code slightly.
* - Erik Marklund, June 29, 2006
*/
-static void do_hblife(const char *fn,t_hbdata *hb,bool bMerge,bool bContact,
+static void do_hblife(const char *fn,t_hbdata *hb,gmx_bool bMerge,gmx_bool bContact,
const output_env_t oenv)
{
FILE *fp;
/* Changed argument bMerge into oneHB to handle contacts properly.
* - Erik Marklund, June 29, 2006
*/
-static void dump_ac(t_hbdata *hb,bool oneHB,int nDump)
+static void dump_ac(t_hbdata *hb,gmx_bool oneHB,int nDump)
{
FILE *fp;
int i,j,k,m,nd,ihb,idist;
int nframes = hb->nframes;
- bool bPrint;
+ gmx_bool bPrint;
t_hbond *hbh;
if (nDump <= 0)
real k=1,kp=1,kow=1;
real Q=0,chi22,chi2,dg,dgp,tau_hb,dtau,tau_rlx,e_1,dt,sigma_k,sigma_kp,ddg;
double tmp,sn2=0,sc2=0,sk2=0,scn=0,sck=0,snk=0;
- bool bError = (sigma_ct != NULL) && (sigma_nt != NULL) && (sigma_kt != NULL);
+ gmx_bool bError = (sigma_ct != NULL) && (sigma_nt != NULL) && (sigma_kt != NULL);
if (smooth_tail_start >= 0) {
smooth_tail(n,t,ct,sigma_ct,smooth_tail_start,oenv);
* - Erik Marklund, June 29, 2006
*/
static void do_hbac(const char *fn,t_hbdata *hb,
- int nDump,bool bMerge,bool bContact, real fit_start,
- real temp,bool R2,real smooth_tail_start, const output_env_t oenv,
+ int nDump,gmx_bool bMerge,gmx_bool bContact, real fit_start,
+ real temp,gmx_bool R2,real smooth_tail_start, const output_env_t oenv,
t_gemParams *params, const char *gemType, int nThreads,
- const int NN, const bool bBallistic, const bool bGemFit)
+ const int NN, const gmx_bool bBallistic, const gmx_bool bGemFit)
{
FILE *fp;
int i,j,k,m,n,o,nd,ihb,idist,n2,nn,iter,nSets;
"Ac(t)",
"Cc\\scontact,hb\\v{}\\z{}(t)",
"-dAc\\sfs\\v{}\\z{}/dt" };
- bool bNorm=FALSE;
+ gmx_bool bNorm=FALSE;
double nhb = 0;
int nhbi=0;
real *rhbex=NULL,*ht,*gt,*ght,*dght,*kt;
t_pShift *pHist;
int *ptimes=NULL, *poff=NULL, anhb, n0, mMax=INT_MIN;
real **rHbExGem = NULL;
- bool c;
+ gmx_bool c;
int acType;
t_E *E;
double *ctdouble, *timedouble, *fittedct;
}
static void dump_hbmap(t_hbdata *hb,
- int nfile,t_filenm fnm[],bool bTwo,
- bool bContact, int isize[],int *index[],char *grpnames[],
+ int nfile,t_filenm fnm[],gmx_bool bTwo,
+ gmx_bool bContact, int isize[],int *index[],char *grpnames[],
t_atoms *atoms)
{
FILE *fp,*fplog;
int ddd,hhh,aaa,i,j,k,m,grp;
char ds[32],hs[32],as[32];
- bool first;
+ gmx_bool first;
fp = opt2FILE("-hbn",nfile,fnm,"w");
if (opt2bSet("-g",nfile,fnm)) {
static real acut=30, abin=1, rcut=0.35, r2cut=0, rbin=0.005, rshell=-1;
static real maxnhb=0,fit_start=1,fit_end=60,temp=298.15,smooth_tail_start=-1, D=-1;
- static bool bNitAcc=TRUE,bDA=TRUE,bMerge=TRUE;
+ static gmx_bool bNitAcc=TRUE,bDA=TRUE,bMerge=TRUE;
static int nDump=0, nFitPoints=100;
static int nThreads = 0, nBalExp=4;
- static bool bContact=FALSE, bBallistic=FALSE, bBallisticDt=FALSE, bGemFit=FALSE;
+ static gmx_bool bContact=FALSE, bBallistic=FALSE, bBallisticDt=FALSE, bGemFit=FALSE;
static real logAfterTime = 10, gemBallistic = 0.2; /* ps */
static const char *NNtype[] = {NULL, "none", "binary", "oneOverR3", "dipole", NULL};
int xi,yi,zi,ai;
int xj,yj,zj,aj,xjj,yjj,zjj;
int xk,yk,zk,ak,xkk,ykk,zkk;
- bool bSelected,bHBmap,bStop,bTwo,was,bBox,bTric;
+ gmx_bool bSelected,bHBmap,bStop,bTwo,was,bBox,bTric;
int *adist,*rdist;
int grp,nabin,nrbin,bin,resdist,ihb;
char **leg;
t_E E;
int ii, jj, hh, actual_nThreads;
int threadNr=0;
- bool bGem, bNN, bParallel;
+ gmx_bool bGem, bNN, bParallel;
t_gemParams *params=NULL;
CopyRight(stdout,argv[0]);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff