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37 /* This file is completely threadsafe - keep it that way! */
47 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
48 #include "gromacs/gmxpreprocess/grompp_impl.h"
49 #include "gromacs/gmxpreprocess/toputil.h"
50 #include "gromacs/topology/ifunc.h"
51 #include "gromacs/utility/cstringutil.h"
52 #include "gromacs/utility/fatalerror.h"
53 #include "gromacs/utility/futil.h"
54 #include "gromacs/utility/smalloc.h"
61 static t_2morse
*read_dissociation_energies(int *n2morse
)
65 const char *fn
= "edissoc.dat";
66 t_2morse
*t2m
= nullptr;
67 int maxn2m
= 0, n2m
= 0;
70 /* Open the file with dissociation energies */
71 gmx::FilePtr fp
= gmx::openLibraryFile(fn
);
74 /* Try and read two atom names and an energy term from it */
75 nread
= fscanf(fp
.get(), "%s%s%lf", ai
, aj
, &e_diss
);
78 /* If we got three terms, it probably was OK, no further checking */
81 /* Increase memory for 16 at once, some mallocs are stupid */
86 t2m
[n2m
].ai
= gmx_strdup(ai
);
87 t2m
[n2m
].aj
= gmx_strdup(aj
);
88 t2m
[n2m
].e_diss
= e_diss
;
89 /* Increment counter */
92 /* If we did not read three items, quit reading */
96 /* Set the return values */
102 static int nequal(const char *a1
, const char *a2
)
106 /* Count the number of (case insensitive) characters that are equal in
107 * two strings. If they are equally long their respective null characters are
110 for (i
= 0; (a1
[i
] != '\0') && (a2
[i
] != '\0'); i
++)
112 if (toupper(a1
[i
]) != toupper(a2
[i
]))
117 if ((a1
[i
] == '\0') && (a2
[i
] == '\0'))
125 static real
search_e_diss(int n2m
, t_2morse t2m
[], const char *ai
, const char *aj
)
129 int nii
, njj
, nbstii
= 0, nbstjj
= 0;
132 /* Do a best match search for dissociation energies */
133 for (i
= 0; (i
< n2m
); i
++)
135 /* Check for a perfect match */
136 if (((gmx_strcasecmp(t2m
[i
].ai
, ai
) == 0) && (gmx_strcasecmp(t2m
[i
].aj
, aj
) == 0)) ||
137 ((gmx_strcasecmp(t2m
[i
].aj
, ai
) == 0) && (gmx_strcasecmp(t2m
[i
].ai
, aj
) == 0)))
144 /* Otherwise count the number of equal characters in the strings ai and aj
145 * and the ones from the file
147 nii
= nequal(t2m
[i
].ai
, ai
);
148 njj
= nequal(t2m
[i
].aj
, aj
);
149 if (((nii
> nbstii
) && (njj
>= nbstjj
)) ||
150 ((nii
>= nbstii
) && (njj
> nbstjj
)))
152 if ((nii
> 0) && (njj
> 0))
161 /* Swap ai and aj (at least in counting the number of equal chars) */
162 nii
= nequal(t2m
[i
].ai
, aj
);
163 njj
= nequal(t2m
[i
].aj
, ai
);
164 if (((nii
> nbstii
) && (njj
>= nbstjj
)) ||
165 ((nii
>= nbstii
) && (njj
> nbstjj
)))
167 if ((nii
> 0) && (njj
> 0))
177 /* Return the dissocation energy corresponding to the best match, if we have
186 return t2m
[ibest
].e_diss
;
190 void convert_harmonics(gmx::ArrayRef
<MoleculeInformation
> mols
, PreprocessingAtomTypes
*atype
)
197 /* First get the data */
198 t2m
= read_dissociation_energies(&n2m
);
201 fprintf(stderr
, "No dissocation energies read\n");
205 /* For all the molecule types */
207 for (auto &mol
: mols
)
209 /* Check how many morse and harmonic BONDSs there are, increase size of
210 * morse with the number of harmonics
212 int nrmorse
= mol
.plist
[F_MORSE
].nr
;
214 for (int bb
= 0; (bb
< F_NRE
); bb
++)
216 if ((interaction_function
[bb
].flags
& IF_BTYPE
) && (bb
!= F_MORSE
))
218 int nrharm
= mol
.plist
[bb
].nr
;
219 pr_alloc(nrharm
, &(mol
.plist
[F_MORSE
]));
220 snew(bRemoveHarm
, nrharm
);
222 /* Now loop over the harmonics, trying to convert them */
223 for (int j
= 0; (j
< nrharm
); j
++)
225 int ni
= mol
.plist
[bb
].param
[j
].ai();
226 int nj
= mol
.plist
[bb
].param
[j
].aj();
228 search_e_diss(n2m
, t2m
,
229 atype
->atomNameFromAtomType(mol
.atoms
.atom
[ni
].type
),
230 atype
->atomNameFromAtomType(mol
.atoms
.atom
[nj
].type
));
233 bRemoveHarm
[j
] = true;
234 real b0
= mol
.plist
[bb
].param
[j
].c
[0];
235 real kb
= mol
.plist
[bb
].param
[j
].c
[1];
236 real beta
= std::sqrt(kb
/(2*edis
));
237 mol
.plist
[F_MORSE
].param
[nrmorse
].a
[0] = ni
;
238 mol
.plist
[F_MORSE
].param
[nrmorse
].a
[1] = nj
;
239 mol
.plist
[F_MORSE
].param
[nrmorse
].c
[0] = b0
;
240 mol
.plist
[F_MORSE
].param
[nrmorse
].c
[1] = edis
;
241 mol
.plist
[F_MORSE
].param
[nrmorse
].c
[2] = beta
;
245 mol
.plist
[F_MORSE
].nr
= nrmorse
;
247 /* Now remove the harmonics */
249 for (int j
= 0; (j
< nrharm
); j
++)
253 /* Copy it to the last position */
254 for (int k
= 0; (k
< MAXATOMLIST
); k
++)
256 mol
.plist
[bb
].param
[last
].a
[k
] =
257 mol
.plist
[bb
].param
[j
].a
[k
];
259 for (int k
= 0; (k
< MAXFORCEPARAM
); k
++)
261 mol
.plist
[bb
].param
[last
].c
[k
] =
262 mol
.plist
[bb
].param
[j
].c
[k
];
268 fprintf(stderr
, "Converted %d out of %d %s to morse bonds for mol %d\n",
269 nrharm
-last
, nrharm
, interaction_function
[bb
].name
, i
);
270 mol
.plist
[bb
].nr
= last
;