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49 /* check kernel/toppush.c when you change these numbers */
51 #define MAXFORCEPARAM 12
56 typedef atom_id t_iatom;
58 /* this MUST correspond to the
59 t_interaction_function[F_NRE] in gmxlib/ifunc.c */
141 F_VTEMP_NOLONGERUSED,
151 F_DVDL_TEMPERATURE, /* not calculated for now, but should just be the energy (NVT) or enthalpy (NPT), or 0 (NVE) */
152 F_NRE /* This number is for the total number of energies */
155 #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)))
157 /* A macro for checking if ftype is an explicit pair-listed LJ or COULOMB
159 * bonded LJ (usually 1-4), or special listed non-bonded for FEP.
161 #define IS_LISTED_LJ_C(ftype) ((ftype) >= F_LJ14 && (ftype) <= F_LJC_PAIRS_NB)
165 /* Some parameters have A and B values for free energy calculations.
166 * The B values are not used for regular simulations of course.
167 * Free Energy for nonbondeds can be computed by changing the atom type.
168 * The harmonic type is used for all harmonic potentials:
169 * bonds, angles and improper dihedrals
175 real rA, krA, rB, krB;
178 real klinA, aA, klinB, aB;
181 real lowA, up1A, up2A, kA, lowB, up1B, up2B, kB;
183 /* No free energy supported for cubic bonds, FENE, WPOL or cross terms */
194 real r1e, r2e, r3e, krt;
197 real thetaA, kthetaA, r13A, kUBA, thetaB, kthetaB, r13B, kUBB;
206 real alpha, drcut, khyp;
209 real al_x, al_y, al_z, rOH, rHH, rOD;
212 real a, alpha1, alpha2, rfac;
218 real c6A, c12A, c6B, c12B;
221 real fqq, qi, qj, c6, c12;
224 real qi, qj, c6, c12;
226 /* Proper dihedrals can not have different multiplicity when
227 * doing free energy calculations, because the potential would not
228 * be periodic anymore.
231 real phiA, cpA; int mult; real phiB, cpB;
236 /* Settle can not be used for Free energy calculations of water bond geometry.
237 * Use shake (or lincs) instead if you have to change the water bonds.
243 real b0A, cbA, betaA, b0B, cbB, betaB;
246 real pos0A[DIM], fcA[DIM], pos0B[DIM], fcB[DIM];
249 real pos0[DIM], r, k; int geom;
252 real rbcA[NR_RBDIHS], rbcB[NR_RBDIHS];
255 real cbtcA[NR_CBTDIHS], cbtcB[NR_CBTDIHS];
258 real a, b, c, d, e, f;
263 /* NOTE: npair is only set after reading the tpx file */
265 real low, up1, up2, kfac; int type, label, npair;
268 real phiA, dphiA, kfacA, phiB, dphiB, kfacB;
271 int ex, power, label; real c, obs, kfac;
274 int table; real kA; real kB;
277 real sar, st, pi, gbr, bmlt;
283 real buf[MAXFORCEPARAM];
284 } generic; /* Conversion */
287 typedef int t_functype;
290 * The nonperturbed/perturbed interactions are now separated (sorted) in the
291 * ilist, such that the first 0..(nr_nonperturbed-1) ones are exactly that, and
292 * the remaining ones from nr_nonperturbed..(nr-1) are perturbed bonded
304 * The struct t_ilist defines a list of atoms with their interactions.
305 * General field description:
307 * the size (nr elements) of the interactions array (iatoms[]).
309 * specifies which atoms are involved in an interaction of a certain
310 * type. The layout of this array is as follows:
312 * +-----+---+---+---+-----+---+---+-----+---+---+---+-----+---+---+...
313 * |type1|at1|at2|at3|type2|at1|at2|type1|at1|at2|at3|type3|at1|at2|
314 * +-----+---+---+---+-----+---+---+-----+---+---+---+-----+---+---+...
316 * So for interaction type type1 3 atoms are needed, and for type2 and
317 * type3 only 2. The type identifier is used to select the function to
318 * calculate the interaction and its actual parameters. This type
319 * identifier is an index in a params[] and functype[] array.
324 real *cmap; /* Has length 4*grid_spacing*grid_spacing, */
325 /* there are 4 entries for each cmap type (V,dVdx,dVdy,d2dVdxdy) */
330 int ngrid; /* Number of allocated cmap (cmapdata_t ) grids */
331 int grid_spacing; /* Grid spacing */
332 cmapdata_t *cmapdata; /* Pointer to grid with actual, pre-interpolated data */
340 t_functype *functype;
342 double reppow; /* The repulsion power for VdW: C12*r^-reppow */
343 real fudgeQQ; /* The scaling factor for Coulomb 1-4: f*q1*q2 */
344 gmx_cmap_t cmap_grid; /* The dihedral correction maps */
348 ilsortUNKNOWN, ilsortNO_FE, ilsortFE_UNSORTED, ilsortFE_SORTED
355 t_functype *functype;
358 gmx_cmap_t cmap_grid;
359 t_iparams *iparams_posres, *iparams_fbposres;
360 int iparams_posres_nalloc, iparams_fbposres_nalloc;
365 int *il_thread_division;
366 int il_thread_division_nalloc;
370 * The struct t_idef defines all the interactions for the complete
371 * simulation. The structure is setup in such a way that the multinode
372 * version of the program can use it as easy as the single node version.
373 * General field description:
375 * defines the number of elements in functype[] and param[].
377 * the node id (if parallel machines)
379 * the number of atomtypes
380 * t_functype *functype
381 * array of length ntypes, defines for every force type what type of
382 * function to use. Every "bond" with the same function but different
383 * force parameters is a different force type. The type identifier in the
384 * forceatoms[] array is an index in this array.
386 * array of length ntypes, defines the parameters for every interaction
387 * type. The type identifier in the actual interaction list
388 * (ilist[ftype].iatoms[]) is an index in this array.
389 * gmx_cmap_t cmap_grid
390 * the grid for the dihedral pair correction maps.
391 * t_iparams *iparams_posres, *iparams_fbposres
392 * defines the parameters for position restraints only.
393 * Position restraints are the only interactions that have different
394 * parameters (reference positions) for different molecules
395 * of the same type. ilist[F_POSRES].iatoms[] is an index in this array.
397 * The list of interactions for each type. Note that some,
398 * such as LJ and COUL will have 0 entries.
400 * The state of the sorting of il, values are provided above.
402 * The number of threads used to set il_thread_division.
403 * int *il_thread_division
404 * The division of the normal bonded interactions of threads.
405 * il_thread_division[ftype*(nthreads+1)+t] contains an index
406 * into il[ftype].iatoms; thread th operates on t=th to t=th+1.
407 * int il_thread_division_nalloc
408 * The allocated size of il_thread_division,
409 * should be at least F_NRE*(nthreads+1).
413 int n; /* n+1 is the number of points */
414 real scale; /* distance between two points */
415 real *data; /* the actual table data, per point there are 4 numbers */