static char *search_resrename(int nrr,rtprename_t *rr,
const char *name,
- bool bStart,bool bEnd,
- bool bCompareFFRTPname)
+ gmx_bool bStart,gmx_bool bEnd,
+ gmx_bool bCompareFFRTPname)
{
char *nn;
int i;
static void rename_resrtp(t_atoms *pdba,int nterpairs,int *r_start,int *r_end,
int nrr,rtprename_t *rr,t_symtab *symtab,
- bool bVerbose)
+ gmx_bool bVerbose)
{
int r,i,j;
- bool bStart,bEnd;
+ gmx_bool bStart,bEnd;
char *nn;
- bool bFFRTPTERRNM;
+ gmx_bool bFFRTPTERRNM;
bFFRTPTERRNM = (getenv("GMX_NO_FFRTP_TER_RENAME") == NULL);
}
static void rename_pdbres(t_atoms *pdba,const char *oldnm,const char *newnm,
- bool bFullCompare,t_symtab *symtab)
+ gmx_bool bFullCompare,t_symtab *symtab)
{
char *resnm;
int i;
}
static void rename_bb(t_atoms *pdba,const char *oldnm,const char *newnm,
- bool bFullCompare,t_symtab *symtab)
+ gmx_bool bFullCompare,t_symtab *symtab)
{
char *bbnm;
int i;
static void rename_bbint(t_atoms *pdba,const char *oldnm,
const char *gettp(int,int,const rtprename_t *),
- bool bFullCompare,
+ gmx_bool bFullCompare,
t_symtab *symtab,
int nrr,const rtprename_t *rr)
{
}
}
-static void check_occupancy(t_atoms *atoms,const char *filename,bool bVerbose)
+static void check_occupancy(t_atoms *atoms,const char *filename,gmx_bool bVerbose)
{
int i,ftp;
int nzero=0;
static int read_pdball(const char *inf, const char *outf,char *title,
t_atoms *atoms, rvec **x,
- int *ePBC,matrix box, bool bRemoveH,
+ int *ePBC,matrix box, gmx_bool bRemoveH,
t_symtab *symtab,gmx_residuetype_t rt,const char *watres,
- gmx_atomprop_t aps,bool bVerbose)
+ gmx_atomprop_t aps,gmx_bool bVerbose)
/* Read a pdb file. (containing proteins) */
{
int natom,new_natom,i;
}
void process_chain(t_atoms *pdba, rvec *x,
- bool bTrpU,bool bPheU,bool bTyrU,
- bool bLysMan,bool bAspMan,bool bGluMan,
- bool bHisMan,bool bArgMan,bool bGlnMan,
+ gmx_bool bTrpU,gmx_bool bPheU,gmx_bool bTyrU,
+ gmx_bool bLysMan,gmx_bool bAspMan,gmx_bool bGluMan,
+ gmx_bool bHisMan,gmx_bool bArgMan,gmx_bool bGlnMan,
real angle,real distance,t_symtab *symtab,
int nrr,const rtprename_t *rr)
{
sfree(pdbi);
}
-static int remove_duplicate_atoms(t_atoms *pdba,rvec x[],bool bVerbose)
+static int remove_duplicate_atoms(t_atoms *pdba,rvec x[],gmx_bool bVerbose)
{
int i,j,oldnatoms,ndel;
t_resinfo *ri;
char chainnum;
int start;
int natom;
- bool bAllWat;
+ gmx_bool bAllWat;
int nterpairs;
int *chainstart;
} t_pdbchain;
typedef struct {
char chainid;
int chainnum;
- bool bAllWat;
+ gmx_bool bAllWat;
int nterpairs;
int *chainstart;
t_hackblock **ntdb;
int nssbonds;
t_ssbond *ssbonds;
rvec *pdbx,*x;
- bool bVsites=FALSE,bWat,bPrevWat=FALSE,bITP,bVsiteAromatics=FALSE,bMerge;
+ gmx_bool bVsites=FALSE,bWat,bPrevWat=FALSE,bITP,bVsiteAromatics=FALSE,bMerge;
real mHmult=0;
t_hackblock *hb_chain;
t_restp *restp_chain;
/* Command line arguments must be static */
- static bool bNewRTP=FALSE;
- static bool bInter=FALSE, bCysMan=FALSE;
- static bool bLysMan=FALSE, bAspMan=FALSE, bGluMan=FALSE, bHisMan=FALSE;
- static bool bGlnMan=FALSE, bArgMan=FALSE;
- static bool bTerMan=FALSE, bUnA=FALSE, bHeavyH;
- static bool bSort=TRUE, bAllowMissing=FALSE, bRemoveH=FALSE;
- static bool bDeuterate=FALSE,bVerbose=FALSE,bChargeGroups=TRUE,bCmap=TRUE;
- static bool bRenumRes=FALSE,bRTPresname=FALSE;
+ static gmx_bool bNewRTP=FALSE;
+ static gmx_bool bInter=FALSE, bCysMan=FALSE;
+ static gmx_bool bLysMan=FALSE, bAspMan=FALSE, bGluMan=FALSE, bHisMan=FALSE;
+ static gmx_bool bGlnMan=FALSE, bArgMan=FALSE;
+ static gmx_bool bTerMan=FALSE, bUnA=FALSE, bHeavyH;
+ static gmx_bool bSort=TRUE, bAllowMissing=FALSE, bRemoveH=FALSE;
+ static gmx_bool bDeuterate=FALSE,bVerbose=FALSE,bChargeGroups=TRUE,bCmap=TRUE;
+ static gmx_bool bRenumRes=FALSE,bRTPresname=FALSE;
static real angle=135.0, distance=0.3,posre_fc=1000;
static real long_bond_dist=0.25, short_bond_dist=0.05;
static const char *vsitestr[] = { NULL, "none", "hydrogens", "aromatics", NULL };