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41 #include "gromacs/topology/symtab.h"
42 #include "gromacs/utility/smalloc.h"
44 static void init_groups(gmx_groups_t *groups)
47 groups->grpname = NULL;
48 for (int g = 0; g < egcNR; g++)
50 groups->grps[g].nm_ind = NULL;
51 groups->ngrpnr[g] = 0;
52 groups->grpnr[g] = NULL;
57 void init_mtop(gmx_mtop_t *mtop)
63 mtop->molblock = NULL;
64 mtop->maxres_renum = 0;
66 init_groups(&mtop->groups);
67 init_block(&mtop->mols);
68 open_symtab(&mtop->symtab);
71 void init_top(t_topology *top)
74 init_atom(&(top->atoms));
75 init_atomtypes(&(top->atomtypes));
76 init_block(&top->cgs);
77 init_block(&top->mols);
78 init_blocka(&top->excls);
79 open_symtab(&top->symtab);
83 void done_moltype(gmx_moltype_t *molt)
85 done_atom(&molt->atoms);
86 done_block(&molt->cgs);
87 done_blocka(&molt->excls);
89 for (int f = 0; f < F_NRE; f++)
91 sfree(molt->ilist[f].iatoms);
92 molt->ilist[f].nalloc = 0;
96 void done_molblock(gmx_molblock_t *molb)
98 if (molb->nposres_xA > 0)
100 molb->nposres_xA = 0;
101 sfree(molb->posres_xA);
103 if (molb->nposres_xB > 0)
105 molb->nposres_xB = 0;
106 sfree(molb->posres_xB);
110 void done_mtop(gmx_mtop_t *mtop, gmx_bool bDoneSymtab)
114 done_symtab(&mtop->symtab);
117 sfree(mtop->ffparams.functype);
118 sfree(mtop->ffparams.iparams);
120 for (int i = 0; i < mtop->nmoltype; i++)
122 done_moltype(&mtop->moltype[i]);
124 sfree(mtop->moltype);
125 for (int i = 0; i < mtop->nmolblock; i++)
127 done_molblock(&mtop->molblock[i]);
129 sfree(mtop->molblock);
130 done_block(&mtop->mols);
133 void done_top(t_topology *top)
135 sfree(top->idef.functype);
136 sfree(top->idef.iparams);
137 for (int f = 0; f < F_NRE; ++f)
139 sfree(top->idef.il[f].iatoms);
140 top->idef.il[f].iatoms = NULL;
141 top->idef.il[f].nalloc = 0;
144 done_atom(&(top->atoms));
147 done_atomtypes(&(top->atomtypes));
149 done_symtab(&(top->symtab));
150 done_block(&(top->cgs));
151 done_block(&(top->mols));
152 done_blocka(&(top->excls));