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37 #ifndef GMX_TOPOLOGY_IDEF_H
38 #define GMX_TOPOLOGY_IDEF_H
40 #include "../legacyheaders/types/simple.h"
47 /* check kernel/toppush.c when you change these numbers */
49 #define MAXFORCEPARAM 12
54 typedef atom_id t_iatom
;
56 /* this MUST correspond to the
57 t_interaction_function[F_NRE] in gmxlib/ifunc.c */
139 F_VTEMP_NOLONGERUSED
,
149 F_DVDL_TEMPERATURE
, /* not calculated for now, but should just be the energy (NVT) or enthalpy (NPT), or 0 (NVE) */
150 F_NRE
/* This number is for the total number of energies */
153 #define IS_RESTRAINT_TYPE(ifunc) (((ifunc == F_POSRES) || (ifunc == F_FBPOSRES) || (ifunc == F_DISRES) || (ifunc == F_RESTRBONDS) || (ifunc == F_DISRESVIOL) || (ifunc == F_ORIRES) || (ifunc == F_ORIRESDEV) || (ifunc == F_ANGRES) || (ifunc == F_ANGRESZ) || (ifunc == F_DIHRES)))
155 /* A macro for checking if ftype is an explicit pair-listed LJ or COULOMB
157 * bonded LJ (usually 1-4), or special listed non-bonded for FEP.
159 #define IS_LISTED_LJ_C(ftype) ((ftype) >= F_LJ14 && (ftype) <= F_LJC_PAIRS_NB)
161 typedef union t_iparams
163 /* Some parameters have A and B values for free energy calculations.
164 * The B values are not used for regular simulations of course.
165 * Free Energy for nonbondeds can be computed by changing the atom type.
166 * The harmonic type is used for all harmonic potentials:
167 * bonds, angles and improper dihedrals
173 real rA
, krA
, rB
, krB
;
176 real klinA
, aA
, klinB
, aB
;
179 real lowA
, up1A
, up2A
, kA
, lowB
, up1B
, up2B
, kB
;
181 /* No free energy supported for cubic bonds, FENE, WPOL or cross terms */
192 real r1e
, r2e
, r3e
, krt
;
195 real thetaA
, kthetaA
, r13A
, kUBA
, thetaB
, kthetaB
, r13B
, kUBB
;
204 real alpha
, drcut
, khyp
;
207 real al_x
, al_y
, al_z
, rOH
, rHH
, rOD
;
210 real a
, alpha1
, alpha2
, rfac
;
216 real c6A
, c12A
, c6B
, c12B
;
219 real fqq
, qi
, qj
, c6
, c12
;
222 real qi
, qj
, c6
, c12
;
224 /* Proper dihedrals can not have different multiplicity when
225 * doing free energy calculations, because the potential would not
226 * be periodic anymore.
229 real phiA
, cpA
; int mult
; real phiB
, cpB
;
234 /* Settle can not be used for Free energy calculations of water bond geometry.
235 * Use shake (or lincs) instead if you have to change the water bonds.
241 real b0A
, cbA
, betaA
, b0B
, cbB
, betaB
;
244 real pos0A
[DIM
], fcA
[DIM
], pos0B
[DIM
], fcB
[DIM
];
247 real pos0
[DIM
], r
, k
; int geom
;
250 real rbcA
[NR_RBDIHS
], rbcB
[NR_RBDIHS
];
253 real cbtcA
[NR_CBTDIHS
], cbtcB
[NR_CBTDIHS
];
256 real a
, b
, c
, d
, e
, f
;
261 /* NOTE: npair is only set after reading the tpx file */
263 real low
, up1
, up2
, kfac
; int type
, label
, npair
;
266 real phiA
, dphiA
, kfacA
, phiB
, dphiB
, kfacB
;
269 int ex
, power
, label
; real c
, obs
, kfac
;
272 int table
; real kA
; real kB
;
275 real sar
, st
, pi
, gbr
, bmlt
;
281 real buf
[MAXFORCEPARAM
];
282 } generic
; /* Conversion */
285 typedef int t_functype
;
288 * The nonperturbed/perturbed interactions are now separated (sorted) in the
289 * ilist, such that the first 0..(nr_nonperturbed-1) ones are exactly that, and
290 * the remaining ones from nr_nonperturbed..(nr-1) are perturbed bonded
293 typedef struct t_ilist
302 * The struct t_ilist defines a list of atoms with their interactions.
303 * General field description:
305 * the size (nr elements) of the interactions array (iatoms[]).
307 * specifies which atoms are involved in an interaction of a certain
308 * type. The layout of this array is as follows:
310 * +-----+---+---+---+-----+---+---+-----+---+---+---+-----+---+---+...
311 * |type1|at1|at2|at3|type2|at1|at2|type1|at1|at2|at3|type3|at1|at2|
312 * +-----+---+---+---+-----+---+---+-----+---+---+---+-----+---+---+...
314 * So for interaction type type1 3 atoms are needed, and for type2 and
315 * type3 only 2. The type identifier is used to select the function to
316 * calculate the interaction and its actual parameters. This type
317 * identifier is an index in a params[] and functype[] array.
322 real
*cmap
; /* Has length 4*grid_spacing*grid_spacing, */
323 /* there are 4 entries for each cmap type (V,dVdx,dVdy,d2dVdxdy) */
326 typedef struct gmx_cmap_t
328 int ngrid
; /* Number of allocated cmap (cmapdata_t ) grids */
329 int grid_spacing
; /* Grid spacing */
330 gmx_cmapdata_t
*cmapdata
; /* Pointer to grid with actual, pre-interpolated data */
334 typedef struct gmx_ffparams_t
338 t_functype
*functype
;
340 double reppow
; /* The repulsion power for VdW: C12*r^-reppow */
341 real fudgeQQ
; /* The scaling factor for Coulomb 1-4: f*q1*q2 */
342 gmx_cmap_t cmap_grid
; /* The dihedral correction maps */
346 ilsortUNKNOWN
, ilsortNO_FE
, ilsortFE_UNSORTED
, ilsortFE_SORTED
349 typedef struct t_idef
353 t_functype
*functype
;
356 gmx_cmap_t cmap_grid
;
357 t_iparams
*iparams_posres
, *iparams_fbposres
;
358 int iparams_posres_nalloc
, iparams_fbposres_nalloc
;
363 int *il_thread_division
;
364 int il_thread_division_nalloc
;
368 * The struct t_idef defines all the interactions for the complete
369 * simulation. The structure is setup in such a way that the multinode
370 * version of the program can use it as easy as the single node version.
371 * General field description:
373 * defines the number of elements in functype[] and param[].
375 * the node id (if parallel machines)
377 * the number of atomtypes
378 * t_functype *functype
379 * array of length ntypes, defines for every force type what type of
380 * function to use. Every "bond" with the same function but different
381 * force parameters is a different force type. The type identifier in the
382 * forceatoms[] array is an index in this array.
384 * array of length ntypes, defines the parameters for every interaction
385 * type. The type identifier in the actual interaction list
386 * (ilist[ftype].iatoms[]) is an index in this array.
387 * gmx_cmap_t cmap_grid
388 * the grid for the dihedral pair correction maps.
389 * t_iparams *iparams_posres, *iparams_fbposres
390 * defines the parameters for position restraints only.
391 * Position restraints are the only interactions that have different
392 * parameters (reference positions) for different molecules
393 * of the same type. ilist[F_POSRES].iatoms[] is an index in this array.
395 * The list of interactions for each type. Note that some,
396 * such as LJ and COUL will have 0 entries.
398 * The state of the sorting of il, values are provided above.
400 * The number of threads used to set il_thread_division.
401 * int *il_thread_division
402 * The division of the normal bonded interactions of threads.
403 * il_thread_division[ftype*(nthreads+1)+t] contains an index
404 * into il[ftype].iatoms; thread th operates on t=th to t=th+1.
405 * int il_thread_division_nalloc
406 * The allocated size of il_thread_division,
407 * should be at least F_NRE*(nthreads+1).