t_gromppopts *opts,
real *fudgeQQ,
std::vector<gmx_molblock_t> *molblock,
- gmx_bool bFEP,
- gmx_bool bZero,
- gmx_bool usingFullRangeElectrostatics,
+ bool bFEP,
+ bool bZero,
+ bool usingFullRangeElectrostatics,
warninp_t wi)
{
FILE *out;
t_nbparam **nbparam, **pair;
t_block2 *block2;
real fudgeLJ = -1; /* Multiplication factor to generate 1-4 from LJ */
- gmx_bool bReadDefaults, bReadMolType, bGenPairs, bWarn_copy_A_B;
+ bool bReadDefaults, bReadMolType, bGenPairs, bWarn_copy_A_B;
double qt = 0, qBt = 0; /* total charge */
t_bond_atomtype batype;
int lastcg = -1;
case d_molecules:
{
int whichmol;
- gmx_bool bCouple;
+ bool bCouple;
push_mol(nmol, *molinfo, pline, &whichmol, &nrcopies, wi);
mi0 = &((*molinfo)[whichmol]);
return title;
}
-char **do_top(gmx_bool bVerbose,
+char **do_top(bool bVerbose,
const char *topfile,
const char *topppfile,
t_gromppopts *opts,
- gmx_bool bZero,
+ bool bZero,
t_symtab *symtab,
t_params plist[],
int *combination_rule,
*/
int qm_max = 0, qm_nr = 0, link_nr = 0, link_max = 0;
int *qm_arr = nullptr, *link_arr = nullptr;
- gmx_bool *bQMMM, *blink;
+ bool *bQMMM, *blink;
/* First we search and select the QM atoms in an qm_arr array that
* we use to create the exclusions.
unsigned char *grpnr;
int mol, nat_mol, nr_mol_with_qm_atoms = 0;
gmx_molblock_t *molb;
- gmx_bool bQMMM;
+ bool bQMMM;
grpnr = sys->groups.grpnr[egcQMMM];