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37 /* This file is completely threadsafe - keep it that way! */
40 #include "constraintrange.h"
46 #include "gromacs/mdlib/constr.h"
47 #include "gromacs/mdtypes/inputrec.h"
48 #include "gromacs/topology/block.h"
49 #include "gromacs/topology/mtop_util.h"
50 #include "gromacs/utility/basedefinitions.h"
51 #include "gromacs/utility/fatalerror.h"
52 #include "gromacs/utility/real.h"
53 #include "gromacs/utility/smalloc.h"
55 static void constr_recur(const t_blocka
*at2con
,
56 const t_ilist
*ilist
, const t_iparams
*iparams
,
58 int at
, int depth
, int nc
, int *path
,
59 real r0
, real r1
, real
*r2max
,
71 ncon1
= ilist
[F_CONSTR
].nr
/3;
72 ia1
= ilist
[F_CONSTR
].iatoms
;
73 ia2
= ilist
[F_CONSTRNC
].iatoms
;
75 /* Loop over all constraints connected to this atom */
76 for (c
= at2con
->index
[at
]; c
< at2con
->index
[at
+1]; c
++)
79 /* Do not walk over already used constraints */
81 for (a1
= 0; a1
< depth
; a1
++)
90 ia
= constr_iatomptr(ncon1
, ia1
, ia2
, con
);
91 /* Flexible constraints currently have length 0, which is incorrect */
94 len
= iparams
[ia
[0]].constr
.dA
;
98 len
= iparams
[ia
[0]].constr
.dB
;
100 /* In the worst case the bond directions alternate */
111 /* Assume angles of 120 degrees between all bonds */
112 if (rn0
*rn0
+ rn1
*rn1
+ rn0
*rn1
> *r2max
)
114 *r2max
= rn0
*rn0
+ rn1
*rn1
+ r0
*rn1
;
117 fprintf(debug
, "Found longer constraint distance: r0 %5.3f r1 %5.3f rmax %5.3f\n", rn0
, rn1
, sqrt(*r2max
));
118 for (a1
= 0; a1
< depth
; a1
++)
120 fprintf(debug
, " %d %5.3f",
122 iparams
[constr_iatomptr(ncon1
, ia1
, ia2
, con
)[0]].constr
.dA
);
124 fprintf(debug
, " %d %5.3f\n", con
, len
);
127 /* Limit the number of recursions to 1000*nc,
128 * so a call does not take more than a second,
129 * even for highly connected systems.
131 if (depth
+ 1 < nc
&& *count
< 1000*nc
)
143 constr_recur(at2con
, ilist
, iparams
,
144 bTopB
, a1
, depth
+1, nc
, path
, rn0
, rn1
, r2max
, count
);
151 static real
constr_r_max_moltype(const gmx_moltype_t
*molt
,
152 const t_iparams
*iparams
,
153 const t_inputrec
*ir
)
155 int natoms
, nflexcon
, *path
, at
, count
;
158 real r0
, r1
, r2maxA
, r2maxB
, rmax
, lam0
, lam1
;
160 if (molt
->ilist
[F_CONSTR
].nr
== 0 &&
161 molt
->ilist
[F_CONSTRNC
].nr
== 0)
166 natoms
= molt
->atoms
.nr
;
168 at2con
= make_at2con(0, natoms
, molt
->ilist
, iparams
,
169 EI_DYNAMICS(ir
->eI
), &nflexcon
);
170 snew(path
, 1+ir
->nProjOrder
);
171 for (at
= 0; at
< 1+ir
->nProjOrder
; at
++)
177 for (at
= 0; at
< natoms
; at
++)
183 constr_recur(&at2con
, molt
->ilist
, iparams
,
184 FALSE
, at
, 0, 1+ir
->nProjOrder
, path
, r0
, r1
, &r2maxA
, &count
);
186 if (ir
->efep
== efepNO
)
193 for (at
= 0; at
< natoms
; at
++)
198 constr_recur(&at2con
, molt
->ilist
, iparams
,
199 TRUE
, at
, 0, 1+ir
->nProjOrder
, path
, r0
, r1
, &r2maxB
, &count
);
201 lam0
= ir
->fepvals
->init_lambda
;
202 if (EI_DYNAMICS(ir
->eI
))
204 lam0
+= ir
->init_step
*ir
->fepvals
->delta_lambda
;
206 rmax
= (1 - lam0
)*sqrt(r2maxA
) + lam0
*sqrt(r2maxB
);
207 if (EI_DYNAMICS(ir
->eI
))
209 lam1
= ir
->fepvals
->init_lambda
+ (ir
->init_step
+ ir
->nsteps
)*ir
->fepvals
->delta_lambda
;
210 rmax
= std::max(rmax
, (1 - lam1
)*std::sqrt(r2maxA
) + lam1
*std::sqrt(r2maxB
));
214 done_blocka(&at2con
);
220 real
constr_r_max(FILE *fplog
, const gmx_mtop_t
*mtop
, const t_inputrec
*ir
)
223 for (const gmx_moltype_t
&molt
: mtop
->moltype
)
225 rmax
= std::max(rmax
,
226 constr_r_max_moltype(&molt
,
227 mtop
->ffparams
.iparams
, ir
));
232 fprintf(fplog
, "Maximum distance for %d constraints, at 120 deg. angles, all-trans: %.3f nm\n", 1+ir
->nProjOrder
, rmax
);