/* Needed for backward compatibility */
#define MAXNODES 256
-static void _do_section(t_fileio *fio,int key,bool bRead,const char *src,
+static void _do_section(t_fileio *fio,int key,gmx_bool bRead,const char *src,
int line)
{
char buf[STRLEN];
- bool bDbg;
+ gmx_bool bDbg;
if (gmx_fio_getftp(fio) == efTPA) {
if (!bRead) {
* Now the higer level routines that do io of the structures and arrays
*
**************************************************************/
-static void do_pullgrp(t_fileio *fio, t_pullgrp *pgrp, bool bRead,
+static void do_pullgrp(t_fileio *fio, t_pullgrp *pgrp, gmx_bool bRead,
int file_version)
{
- bool bDum=TRUE;
+ gmx_bool bDum=TRUE;
int i;
gmx_fio_do_int(fio,pgrp->nat);
}
}
-static void do_pull(t_fileio *fio, t_pull *pull,bool bRead, int file_version)
+static void do_pull(t_fileio *fio, t_pull *pull,gmx_bool bRead, int file_version)
{
int g;
do_pullgrp(fio,&pull->grp[g],bRead,file_version);
}
-static void do_inputrec(t_fileio *fio, t_inputrec *ir,bool bRead,
+static void do_inputrec(t_fileio *fio, t_inputrec *ir,gmx_bool bRead,
int file_version, real *fudgeQQ)
{
int i,j,k,*tmp,idum=0;
- bool bDum=TRUE;
+ gmx_bool bDum=TRUE;
real rdum,bd_temp;
rvec vdum;
- bool bSimAnn;
+ gmx_bool bSimAnn;
real zerotemptime,finish_t,init_temp,finish_temp;
if (file_version != tpx_version)
else
gmx_fio_do_real(fio,ir->epsilon_surface);
- gmx_fio_do_bool(fio,ir->bOptFFT);
+ gmx_fio_do_gmx_bool(fio,ir->bOptFFT);
- gmx_fio_do_bool(fio,ir->bContinuation);
+ gmx_fio_do_gmx_bool(fio,ir->bContinuation);
gmx_fio_do_int(fio,ir->etc);
- /* before version 18, ir->etc was a bool (ir->btc),
+ /* before version 18, ir->etc was a gmx_bool (ir->btc),
* but the values 0 and 1 still mean no and
* berendsen temperature coupling, respectively.
*/
ir->andersen_seed=0;
if(file_version < 26) {
- gmx_fio_do_bool(fio,bSimAnn);
+ gmx_fio_do_gmx_bool(fio,bSimAnn);
gmx_fio_do_real(fio,zerotemptime);
}
else
ir->eDisreWeighting = edrwConservative;
}
- gmx_fio_do_bool(fio,ir->bDisreMixed);
+ gmx_fio_do_gmx_bool(fio,ir->bDisreMixed);
gmx_fio_do_real(fio,ir->dr_fc);
gmx_fio_do_real(fio,ir->dr_tau);
gmx_fio_do_int(fio,ir->nstdisreout);
gmx_fio_do_real(fio,ir->em_stepsize);
gmx_fio_do_real(fio,ir->em_tol);
if (file_version >= 22)
- gmx_fio_do_bool(fio,ir->bShakeSOR);
+ gmx_fio_do_gmx_bool(fio,ir->bShakeSOR);
else if (bRead)
ir->bShakeSOR = TRUE;
if (file_version >= 11)
/* QMMM stuff */
if(file_version>=39){
- gmx_fio_do_bool(fio,ir->bQMMM);
+ gmx_fio_do_gmx_bool(fio,ir->bQMMM);
gmx_fio_do_int(fio,ir->QMMMscheme);
gmx_fio_do_real(fio,ir->scalefactor);
gmx_fio_do_int(fio,ir->opts.ngQM);
bDum=gmx_fio_ndo_int(fio,ir->opts.QMbasis,ir->opts.ngQM);
bDum=gmx_fio_ndo_int(fio,ir->opts.QMcharge,ir->opts.ngQM);
bDum=gmx_fio_ndo_int(fio,ir->opts.QMmult,ir->opts.ngQM);
- bDum=gmx_fio_ndo_bool(fio,ir->opts.bSH,ir->opts.ngQM);
+ bDum=gmx_fio_ndo_gmx_bool(fio,ir->opts.bSH,ir->opts.ngQM);
bDum=gmx_fio_ndo_int(fio,ir->opts.CASorbitals,ir->opts.ngQM);
bDum=gmx_fio_ndo_int(fio,ir->opts.CASelectrons,ir->opts.ngQM);
bDum=gmx_fio_ndo_real(fio,ir->opts.SAon,ir->opts.ngQM);
bDum=gmx_fio_ndo_real(fio,ir->opts.SAoff,ir->opts.ngQM);
bDum=gmx_fio_ndo_int(fio,ir->opts.SAsteps,ir->opts.ngQM);
- bDum=gmx_fio_ndo_bool(fio,ir->opts.bOPT,ir->opts.ngQM);
- bDum=gmx_fio_ndo_bool(fio,ir->opts.bTS,ir->opts.ngQM);
+ bDum=gmx_fio_ndo_gmx_bool(fio,ir->opts.bOPT,ir->opts.ngQM);
+ bDum=gmx_fio_ndo_gmx_bool(fio,ir->opts.bTS,ir->opts.ngQM);
}
/* end of QMMM stuff */
}
}
-static void do_harm(t_fileio *fio, t_iparams *iparams,bool bRead)
+static void do_harm(t_fileio *fio, t_iparams *iparams,gmx_bool bRead)
{
gmx_fio_do_real(fio,iparams->harmonic.rA);
gmx_fio_do_real(fio,iparams->harmonic.krA);
}
void do_iparams(t_fileio *fio, t_functype ftype,t_iparams *iparams,
- bool bRead, int file_version)
+ gmx_bool bRead, int file_version)
{
int i;
- bool bDum;
+ gmx_bool bDum;
real rdum;
if (!bRead)
gmx_fio_unset_comment(fio);
}
-static void do_ilist(t_fileio *fio, t_ilist *ilist,bool bRead,int file_version,
+static void do_ilist(t_fileio *fio, t_ilist *ilist,gmx_bool bRead,int file_version,
int ftype)
{
int i,k,idum;
- bool bDum=TRUE;
+ gmx_bool bDum=TRUE;
if (!bRead) {
gmx_fio_set_comment(fio, interaction_function[ftype].name);
}
static void do_ffparams(t_fileio *fio, gmx_ffparams_t *ffparams,
- bool bRead, int file_version)
+ gmx_bool bRead, int file_version)
{
int idum,i,j;
- bool bDum=TRUE;
+ gmx_bool bDum=TRUE;
unsigned int k;
gmx_fio_do_int(fio,ffparams->atnr);
}
}
-static void do_ilists(t_fileio *fio, t_ilist *ilist,bool bRead,
+static void do_ilists(t_fileio *fio, t_ilist *ilist,gmx_bool bRead,
int file_version)
{
int i,j,renum[F_NRE];
- bool bDum=TRUE,bClear;
+ gmx_bool bDum=TRUE,bClear;
unsigned int k;
for(j=0; (j<F_NRE); j++) {
}
static void do_idef(t_fileio *fio, gmx_ffparams_t *ffparams,gmx_moltype_t *molt,
- bool bRead, int file_version)
+ gmx_bool bRead, int file_version)
{
do_ffparams(fio, ffparams,bRead,file_version);
do_ilists(fio, molt->ilist,bRead,file_version);
}
-static void do_block(t_fileio *fio, t_block *block,bool bRead,int file_version)
+static void do_block(t_fileio *fio, t_block *block,gmx_bool bRead,int file_version)
{
int i,idum,dum_nra,*dum_a;
- bool bDum=TRUE;
+ gmx_bool bDum=TRUE;
if (file_version < 44)
for(i=0; i<MAXNODES; i++)
}
}
-static void do_blocka(t_fileio *fio, t_blocka *block,bool bRead,
+static void do_blocka(t_fileio *fio, t_blocka *block,gmx_bool bRead,
int file_version)
{
int i,idum;
- bool bDum=TRUE;
+ gmx_bool bDum=TRUE;
if (file_version < 44)
for(i=0; i<MAXNODES; i++)
bDum=gmx_fio_ndo_int(fio,block->a,block->nra);
}
-static void do_atom(t_fileio *fio, t_atom *atom,int ngrp,bool bRead,
+static void do_atom(t_fileio *fio, t_atom *atom,int ngrp,gmx_bool bRead,
int file_version, gmx_groups_t *groups,int atnr)
{
int i,myngrp;
}
}
-static void do_grps(t_fileio *fio, int ngrp,t_grps grps[],bool bRead,
+static void do_grps(t_fileio *fio, int ngrp,t_grps grps[],gmx_bool bRead,
int file_version)
{
int i,j,myngrp;
- bool bDum=TRUE;
+ gmx_bool bDum=TRUE;
if (file_version < 23)
myngrp = 8;
}
}
-static void do_symstr(t_fileio *fio, char ***nm,bool bRead,t_symtab *symtab)
+static void do_symstr(t_fileio *fio, char ***nm,gmx_bool bRead,t_symtab *symtab)
{
int ls;
}
}
-static void do_strstr(t_fileio *fio, int nstr,char ***nm,bool bRead,
+static void do_strstr(t_fileio *fio, int nstr,char ***nm,gmx_bool bRead,
t_symtab *symtab)
{
int j;
do_symstr(fio, &(nm[j]),bRead,symtab);
}
-static void do_resinfo(t_fileio *fio, int n,t_resinfo *ri,bool bRead,
+static void do_resinfo(t_fileio *fio, int n,t_resinfo *ri,gmx_bool bRead,
t_symtab *symtab, int file_version)
{
int j;
}
}
-static void do_atoms(t_fileio *fio, t_atoms *atoms,bool bRead,t_symtab *symtab,
+static void do_atoms(t_fileio *fio, t_atoms *atoms,gmx_bool bRead,t_symtab *symtab,
int file_version,
gmx_groups_t *groups)
{
}
static void do_groups(t_fileio *fio, gmx_groups_t *groups,
- bool bRead,t_symtab *symtab,
+ gmx_bool bRead,t_symtab *symtab,
int file_version)
{
int g,n,i;
- bool bDum=TRUE;
+ gmx_bool bDum=TRUE;
do_grps(fio, egcNR,groups->grps,bRead,file_version);
gmx_fio_do_int(fio,groups->ngrpname);
}
}
-static void do_atomtypes(t_fileio *fio, t_atomtypes *atomtypes,bool bRead,
+static void do_atomtypes(t_fileio *fio, t_atomtypes *atomtypes,gmx_bool bRead,
t_symtab *symtab,int file_version)
{
int i,j;
- bool bDum = TRUE;
+ gmx_bool bDum = TRUE;
if (file_version > 25) {
gmx_fio_do_int(fio,atomtypes->nr);
}
}
-static void do_symtab(t_fileio *fio, t_symtab *symtab,bool bRead)
+static void do_symtab(t_fileio *fio, t_symtab *symtab,gmx_bool bRead)
{
int i,nr;
t_symbuf *symbuf;
}
}
-static void do_cmap(t_fileio *fio, gmx_cmap_t *cmap_grid, bool bRead)
+static void do_cmap(t_fileio *fio, gmx_cmap_t *cmap_grid, gmx_bool bRead)
{
int i,j,ngrid,gs,nelem;
}
}
-static void do_moltype(t_fileio *fio, gmx_moltype_t *molt,bool bRead,
+static void do_moltype(t_fileio *fio, gmx_moltype_t *molt,gmx_bool bRead,
t_symtab *symtab, int file_version,
gmx_groups_t *groups)
{
do_blocka(fio, &molt->excls, bRead, file_version);
}
-static void do_molblock(t_fileio *fio, gmx_molblock_t *molb,bool bRead,
+static void do_molblock(t_fileio *fio, gmx_molblock_t *molb,gmx_bool bRead,
int file_version)
{
int i;
{
t_ilist *il;
int am,i,mol,a;
- bool bFE;
+ gmx_bool bFE;
gmx_molblock_t *molb;
t_iparams *ip;
}
}
-static void do_mtop(t_fileio *fio, gmx_mtop_t *mtop,bool bRead,
+static void do_mtop(t_fileio *fio, gmx_mtop_t *mtop,gmx_bool bRead,
int file_version)
{
int mt,mb,i;
*
* If possible, we will read the inputrec even when TopOnlyOK is TRUE.
*/
-static void do_tpxheader(t_fileio *fio,bool bRead,t_tpxheader *tpx,
- bool TopOnlyOK, int *file_version,
+static void do_tpxheader(t_fileio *fio,gmx_bool bRead,t_tpxheader *tpx,
+ gmx_bool TopOnlyOK, int *file_version,
int *file_generation)
{
char buf[STRLEN];
- bool bDouble;
+ gmx_bool bDouble;
int precision;
int fver,fgen;
int idum=0;
}
}
-static int do_tpx(t_fileio *fio, bool bRead,
+static int do_tpx(t_fileio *fio, gmx_bool bRead,
t_inputrec *ir,t_state *state,rvec *f,gmx_mtop_t *mtop,
- bool bXVallocated)
+ gmx_bool bXVallocated)
{
t_tpxheader tpx;
t_inputrec dum_ir;
gmx_mtop_t dum_top;
- bool TopOnlyOK,bDum=TRUE;
+ gmx_bool TopOnlyOK,bDum=TRUE;
int file_version,file_generation;
int i;
rvec *xptr,*vptr;
int ePBC;
- bool bPeriodicMols;
+ gmx_bool bPeriodicMols;
if (!bRead) {
tpx.natoms = state->natoms;
bPeriodicMols = ir->bPeriodicMols;
}
gmx_fio_do_int(fio,ePBC);
- gmx_fio_do_bool(fio,bPeriodicMols);
+ gmx_fio_do_gmx_bool(fio,bPeriodicMols);
}
if (file_generation <= tpx_generation && ir) {
do_inputrec(fio, ir,bRead,file_version,mtop ? &mtop->ffparams.fudgeQQ : NULL);
gmx_fio_close(fio);
}
-void read_tpxheader(const char *fn, t_tpxheader *tpx, bool TopOnlyOK,
+void read_tpxheader(const char *fn, t_tpxheader *tpx, gmx_bool TopOnlyOK,
int *file_version, int *file_generation)
{
t_fileio *fio;
return ePBC;
}
-bool fn2bTPX(const char *file)
+gmx_bool fn2bTPX(const char *file)
{
switch (fn2ftp(file)) {
case efTPR:
}
}
-bool read_tps_conf(const char *infile,char *title,t_topology *top,int *ePBC,
- rvec **x,rvec **v,matrix box,bool bMass)
+gmx_bool read_tps_conf(const char *infile,char *title,t_topology *top,int *ePBC,
+ rvec **x,rvec **v,matrix box,gmx_bool bMass)
{
t_tpxheader header;
int natoms,i,version,generation;
- bool bTop,bXNULL;
+ gmx_bool bTop,bXNULL;
gmx_mtop_t *mtop;
t_topology *topconv;
gmx_atomprop_t aps;