} gmx_molblock_ind_t;
typedef struct gmx_reverse_top {
- bool bExclRequired; /* Do we require all exclusions to be assigned? */
- bool bConstr; /* Are there constraints in this revserse top? */
- bool bBCheck; /* All bonded interactions have to be assigned? */
- bool bMultiCGmols; /* Are the multi charge-group molecules? */
+ gmx_bool bExclRequired; /* Do we require all exclusions to be assigned? */
+ gmx_bool bConstr; /* Are there constraints in this revserse top? */
+ gmx_bool bBCheck; /* All bonded interactions have to be assigned? */
+ gmx_bool bMultiCGmols; /* Are the multi charge-group molecules? */
gmx_reverse_ilist_t *ril_mt; /* Reverse ilist for all moltypes */
int ril_mt_tot_size;
int ilsort; /* The sorting state of bondeds for free energy */
return nral;
}
-static bool dd_check_ftype(int ftype,bool bBCheck,bool bConstr)
+static gmx_bool dd_check_ftype(int ftype,gmx_bool bBCheck,gmx_bool bConstr)
{
return (((interaction_function[ftype].flags & IF_BOND) &&
!(interaction_function[ftype].flags & IF_VSITE) &&
int nprint;
t_ilist *il;
t_iatom *ia;
- bool bFound;
+ gmx_bool bFound;
nril_mol = ril->index[nat_mol];
snew(assigned,nmol*nril_mol);
static int low_make_reverse_ilist(t_ilist *il_mt,t_atom *atom,
int **vsite_pbc,
int *count,
- bool bConstr,bool bBCheck,
+ gmx_bool bConstr,gmx_bool bBCheck,
int *r_index,int *r_il,
- bool bLinkToAllAtoms,
- bool bAssign)
+ gmx_bool bLinkToAllAtoms,
+ gmx_bool bAssign)
{
int ftype,nral,i,j,nlink,link;
t_ilist *il;
t_iatom *ia;
atom_id a;
int nint;
- bool bVSite;
+ gmx_bool bVSite;
nint = 0;
for(ftype=0; ftype<F_NRE; ftype++)
static int make_reverse_ilist(gmx_moltype_t *molt,
int **vsite_pbc,
- bool bConstr,bool bBCheck,
- bool bLinkToAllAtoms,
+ gmx_bool bConstr,gmx_bool bBCheck,
+ gmx_bool bLinkToAllAtoms,
gmx_reverse_ilist_t *ril_mt)
{
int nat_mt,*count,i,nint_mt;
sfree(ril->il);
}
-static gmx_reverse_top_t *make_reverse_top(gmx_mtop_t *mtop,bool bFE,
+static gmx_reverse_top_t *make_reverse_top(gmx_mtop_t *mtop,gmx_bool bFE,
int ***vsite_pbc_molt,
- bool bConstr,
- bool bBCheck,int *nint)
+ gmx_bool bConstr,
+ gmx_bool bBCheck,int *nint)
{
int mt,i,mb;
gmx_reverse_top_t *rt;
void dd_make_reverse_top(FILE *fplog,
gmx_domdec_t *dd,gmx_mtop_t *mtop,
gmx_vsite_t *vsite,gmx_constr_t constr,
- t_inputrec *ir,bool bBCheck)
+ t_inputrec *ir,gmx_bool bBCheck)
{
int mb,natoms,n_recursive_vsite,nexcl,nexcl_icg,a;
gmx_molblock_t *molb;
static void add_vsite(gmx_ga2la_t ga2la,int *index,int *rtil,
int ftype,int nral,
- bool bHomeA,int a,int a_gl,int a_mol,
+ gmx_bool bHomeA,int a,int a_gl,int a_mol,
t_iatom *iatoms,
t_idef *idef,int **vsite_pbc,int *vsite_pbc_nalloc)
{
static int make_local_bondeds(gmx_domdec_t *dd,gmx_domdec_zones_t *zones,
gmx_molblock_t *molb,
- bool bRCheckMB,ivec rcheck,bool bRCheck2B,
+ gmx_bool bRCheckMB,ivec rcheck,gmx_bool bRCheck2B,
real rc,
int *la2lc,t_pbc *pbc_null,rvec *cg_cm,
t_idef *idef,gmx_vsite_t *vsite)
int nzone,nizone,ic,la0,la1,i,i_gl,mb,mt,mol,i_mol,j,ftype,nral,d,k;
int *index,*rtil,**vsite_pbc,*vsite_pbc_nalloc;
t_iatom *iatoms,tiatoms[1+MAXATOMLIST];
- bool bBCheck,bUse,bLocal;
+ gmx_bool bBCheck,bUse,bLocal;
real rc2;
ivec k_zero,k_plus;
gmx_ga2la_t ga2la;
static int make_local_exclusions(gmx_domdec_t *dd,gmx_domdec_zones_t *zones,
gmx_mtop_t *mtop,
- bool bRCheck,real rc,
+ gmx_bool bRCheck,real rc,
int *la2lc,t_pbc *pbc_null,rvec *cg_cm,
t_forcerec *fr,
t_blocka *lexcls)
t_forcerec *fr,gmx_vsite_t *vsite,
gmx_mtop_t *mtop,gmx_localtop_t *ltop)
{
- bool bUniqueExcl,bRCheckMB,bRCheck2B,bRCheckExcl;
+ gmx_bool bUniqueExcl,bRCheckMB,bRCheck2B,bRCheckExcl;
real rc=-1;
ivec rcheck;
int d,nexcl;
static void check_link(t_blocka *link,int cg_gl,int cg_gl_j)
{
int k,aj;
- bool bFound;
+ gmx_bool bFound;
bFound = FALSE;
for(k=link->index[cg_gl]; k<link->index[cg_gl+1]; k++)
}
static void bonded_cg_distance_mol(gmx_moltype_t *molt,int *at2cg,
- bool bBCheck,bool bExcl,rvec *cg_cm,
+ gmx_bool bBCheck,gmx_bool bExcl,rvec *cg_cm,
real *r_2b,int *ft2b,int *a2_1,int *a2_2,
real *r_mb,int *ftmb,int *am_1,int *am_2)
{
static int have_vsite_molt(gmx_moltype_t *molt)
{
int i;
- bool bVSite;
+ gmx_bool bVSite;
bVSite = FALSE;
for(i=0; i<F_NRE; i++)
void dd_bonded_cg_distance(FILE *fplog,
gmx_domdec_t *dd,gmx_mtop_t *mtop,
t_inputrec *ir,rvec *x,matrix box,
- bool bBCheck,
+ gmx_bool bBCheck,
real *r_2b,real *r_mb)
{
- bool bExclRequired;
+ gmx_bool bExclRequired;
int mb,cg_offset,at_offset,*at2cg,mol;
t_graph graph;
gmx_vsite_t *vsite;