Refactor preprocessing atom types.

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / topio.h

diff --git a/src/gromacs/gmxpreprocess/topio.h b/src/gromacs/gmxpreprocess/topio.h
index 746aafe3a282b820e0e0cb4029d1756a66bb581e..c5e5386e3a23eb528c28b0edbe490fd9c45a7a0c 100644 (file)
--- a/src/gromacs/gmxpreprocess/topio.h
+++ b/src/gromacs/gmxpreprocess/topio.h
@@ -46,7 +46,7 @@
 
 struct gmx_molblock_t;
 struct gmx_mtop_t;
-struct gpp_atomtype;
+class PreprocessingAtomTypes;
 struct t_gromppopts;
 struct t_inputrec;
 struct MoleculeInformation;
@@ -59,24 +59,23 @@ typedef warninp *warninp_t;
 double check_mol(const gmx_mtop_t *mtop, warninp_t wi);
 /* Check mass and charge */
 
-char **do_top(bool                                                        bVerbose,
-              const char                                                 *topfile,
-              const char                                                 *topppfile,
-              t_gromppopts                                               *opts,
-              bool                                                        bZero,
-              t_symtab                                                   *symtab,
-              gmx::ArrayRef<InteractionTypeParameters>                    plist,
-              int                                                        *combination_rule,
-              double                                                     *repulsion_power,
-              real                                                       *fudgeQQ,
-              gpp_atomtype                                               *atype,
-              int                                                        *nrmols,
-              std::vector<MoleculeInformation>                           *molinfo,
-              std::unique_ptr<MoleculeInformation>                       *intermolecular_interactions,
-              const t_inputrec                                           *ir,
-              std::vector<gmx_molblock_t>                                *molblock,
-              bool                                                       *ffParametrizedWithHBondConstraints,
-              warninp_t                                                   wi);
+char **do_top(bool                                                         bVerbose,
+              const char                                                  *topfile,
+              const char                                                  *topppfile,
+              t_gromppopts                                                *opts,
+              bool                                                         bZero,
+              t_symtab                                                    *symtab,
+              gmx::ArrayRef<InteractionTypeParameters>                     plist,
+              int                                                         *combination_rule,
+              double                                                      *repulsion_power,
+              real                                                        *fudgeQQ,
+              PreprocessingAtomTypes                                      *atype,
+              std::vector<MoleculeInformation>                            *molinfo,
+              std::unique_ptr<MoleculeInformation>                        *intermolecular_interactions,
+              const t_inputrec                                            *ir,
+              std::vector<gmx_molblock_t>                                 *molblock,
+              bool                                                        *ffParametrizedWithHBondConstraints,
+              warninp_t                                                    wi);
 
 /* This routine expects sys->molt[m].ilist to be of size F_NRE and ordered. */
 void generate_qmexcl(gmx_mtop_t *sys, t_inputrec *ir, warninp_t wi, GmxQmmmMode qmmmMode);