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42 #include "types/commrec.h"
43 #include "gromacs/utility/smalloc.h"
44 #include "gromacs/math/vec.h"
46 #include "gromacs/utility/futil.h"
47 #include "gromacs/essentialdynamics/edsam.h"
51 #include "mtop_util.h"
52 #include "gromacs/fileio/tpxio.h"
53 #include "gromacs/utility/cstringutil.h"
57 #include "gromacs/gmxpreprocess/readir.h"
59 /* information about scaling center */
61 rvec xmin; /* smallest coordinates of all embedded molecules */
62 rvec xmax; /* largest coordinates of all embedded molecules */
63 rvec *geom_cent; /* scaling center of each independent molecule to embed */
64 int pieces; /* number of molecules to embed independently */
65 int *nidx; /* n atoms for every independent embedded molecule (index in subindex) */
66 atom_id **subindex; /* atomids for independent molecule *
67 * atoms of piece i run from subindex[i][0] to subindex[i][nidx[i]] */
70 /* variables needed in do_md */
72 int it_xy; /* number of iterations (steps) used to grow something in the xy-plane */
73 int it_z; /* same, but for z */
74 real xy_step; /* stepsize used during resize in xy-plane */
75 real z_step; /* same, but in z */
76 rvec fac; /* initial scaling of the molecule to grow into the membrane */
77 rvec *r_ins; /* final coordinates of the molecule to grow */
78 pos_ins_t *pos_ins; /* scaling center for each piece to embed */
81 /* membrane related variables */
83 char *name; /* name of index group to embed molecule into (usually membrane) */
84 t_block mem_at; /* list all atoms in membrane */
85 int nmol; /* number of membrane molecules overlapping with the molecule to embed */
86 int *mol_id; /* list of molecules in membrane that overlap with the molecule to embed */
87 real lip_area; /* average area per lipid in membrane (only correct for homogeneous bilayers)*/
88 real zmin; /* minimum z coordinate of membrane */
89 real zmax; /* maximum z coordinate of membrane */
90 real zmed; /* median z coordinate of membrane */
93 /* Lists all molecules in the membrane that overlap with the molecule to be embedded. *
94 * These will then be removed from the system */
96 int nr; /* number of molecules to remove */
97 int *mol; /* list of molecule ids to remove */
98 int *block; /* id of the molblock that the molecule to remove is part of */
101 /* Get the global molecule id, and the corresponding molecule type and id of the *
102 * molblock from the global atom nr. */
103 static int get_mol_id(int at, gmx_mtop_t *mtop, int *type, int *block)
108 gmx_mtop_atomlookup_t alook;
110 alook = gmx_mtop_atomlookup_settle_init(mtop);
111 gmx_mtop_atomnr_to_molblock_ind(alook, at, block, &mol_id, &atnr_mol);
112 for (i = 0; i < *block; i++)
114 mol_id += mtop->molblock[i].nmol;
116 *type = mtop->molblock[*block].type;
118 gmx_mtop_atomlookup_destroy(alook);
123 /* Get the id of the molblock from a global molecule id */
124 static int get_molblock(int mol_id, int nmblock, gmx_molblock_t *mblock)
129 for (i = 0; i < nmblock; i++)
131 nmol += mblock[i].nmol;
138 gmx_fatal(FARGS, "mol_id %d larger than total number of molecules %d.\n", mol_id, nmol);
143 static int get_tpr_version(const char *infile)
146 int version, generation;
148 read_tpxheader(infile, &header, TRUE, &version, &generation);
153 /* Get a list of all the molecule types that are present in a group of atoms. *
154 * Because all interaction within the group to embed are removed on the topology *
155 * level, if the same molecule type is found in another part of the system, these *
156 * would also be affected. Therefore we have to check if the embedded and rest group *
157 * share common molecule types. If so, membed will stop with an error. */
158 static int get_mtype_list(t_block *at, gmx_mtop_t *mtop, t_block *tlist)
160 int i, j, nr, mol_id;
161 int type = 0, block = 0;
165 snew(tlist->index, at->nr);
166 for (i = 0; i < at->nr; i++)
169 mol_id = get_mol_id(at->index[i], mtop, &type, &block);
170 for (j = 0; j < nr; j++)
172 if (tlist->index[j] == type)
180 tlist->index[nr] = type;
184 srenew(tlist->index, nr);
188 /* Do the actual check of the molecule types between embedded and rest group */
189 static void check_types(t_block *ins_at, t_block *rest_at, gmx_mtop_t *mtop)
191 t_block *ins_mtype, *rest_mtype;
196 ins_mtype->nr = get_mtype_list(ins_at, mtop, ins_mtype );
197 rest_mtype->nr = get_mtype_list(rest_at, mtop, rest_mtype);
199 for (i = 0; i < ins_mtype->nr; i++)
201 for (j = 0; j < rest_mtype->nr; j++)
203 if (ins_mtype->index[i] == rest_mtype->index[j])
205 gmx_fatal(FARGS, "Moleculetype %s is found both in the group to insert and the rest of the system.\n"
206 "1. Your *.ndx and *.top do not match\n"
207 "2. You are inserting some molecules of type %s (for example xray-solvent), while\n"
208 "the same moleculetype is also used in the rest of the system (solvent box). Because\n"
209 "we need to exclude all interactions between the atoms in the group to\n"
210 "insert, the same moleculetype can not be used in both groups. Change the\n"
211 "moleculetype of the molecules %s in the inserted group. Do not forget to provide\n"
212 "an appropriate *.itp file", *(mtop->moltype[rest_mtype->index[j]].name),
213 *(mtop->moltype[rest_mtype->index[j]].name), *(mtop->moltype[rest_mtype->index[j]].name));
218 sfree(ins_mtype->index);
219 sfree(rest_mtype->index);
224 static void get_input(const char *membed_input, real *xy_fac, real *xy_max, real *z_fac, real *z_max,
225 int *it_xy, int *it_z, real *probe_rad, int *low_up_rm, int *maxwarn,
226 int *pieces, gmx_bool *bALLOW_ASYMMETRY)
232 wi = init_warning(TRUE, 0);
234 inp = read_inpfile(membed_input, &ninp, wi);
235 ITYPE ("nxy", *it_xy, 1000);
236 ITYPE ("nz", *it_z, 0);
237 RTYPE ("xyinit", *xy_fac, 0.5);
238 RTYPE ("xyend", *xy_max, 1.0);
239 RTYPE ("zinit", *z_fac, 1.0);
240 RTYPE ("zend", *z_max, 1.0);
241 RTYPE ("rad", *probe_rad, 0.22);
242 ITYPE ("ndiff", *low_up_rm, 0);
243 ITYPE ("maxwarn", *maxwarn, 0);
244 ITYPE ("pieces", *pieces, 1);
245 EETYPE("asymmetry", *bALLOW_ASYMMETRY, yesno_names);
247 write_inpfile(membed_input, ninp, inp, FALSE, wi);
250 /* Obtain the maximum and minimum coordinates of the group to be embedded */
251 static int init_ins_at(t_block *ins_at, t_block *rest_at, t_state *state, pos_ins_t *pos_ins,
252 gmx_groups_t *groups, int ins_grp_id, real xy_max)
255 real x, xmin, xmax, y, ymin, ymax, z, zmin, zmax;
256 const real min_memthick = 6.0; /* minimum thickness of the bilayer that will be used to *
257 * determine the overlap between molecule to embed and membrane */
258 const real fac_inp_size = 1.000001; /* scaling factor to obtain input_size + 0.000001 (comparing reals) */
259 snew(rest_at->index, state->natoms);
261 xmin = xmax = state->x[ins_at->index[0]][XX];
262 ymin = ymax = state->x[ins_at->index[0]][YY];
263 zmin = zmax = state->x[ins_at->index[0]][ZZ];
265 for (i = 0; i < state->natoms; i++)
267 gid = groups->grpnr[egcFREEZE][i];
268 if (groups->grps[egcFREEZE].nm_ind[gid] == ins_grp_id)
300 rest_at->index[c] = i;
306 srenew(rest_at->index, c);
308 if (xy_max > fac_inp_size)
310 pos_ins->xmin[XX] = xmin-((xmax-xmin)*xy_max-(xmax-xmin))/2;
311 pos_ins->xmin[YY] = ymin-((ymax-ymin)*xy_max-(ymax-ymin))/2;
313 pos_ins->xmax[XX] = xmax+((xmax-xmin)*xy_max-(xmax-xmin))/2;
314 pos_ins->xmax[YY] = ymax+((ymax-ymin)*xy_max-(ymax-ymin))/2;
318 pos_ins->xmin[XX] = xmin;
319 pos_ins->xmin[YY] = ymin;
321 pos_ins->xmax[XX] = xmax;
322 pos_ins->xmax[YY] = ymax;
325 if ( (zmax-zmin) < min_memthick)
327 pos_ins->xmin[ZZ] = zmin+(zmax-zmin)/2.0-0.5*min_memthick;
328 pos_ins->xmax[ZZ] = zmin+(zmax-zmin)/2.0+0.5*min_memthick;
332 pos_ins->xmin[ZZ] = zmin;
333 pos_ins->xmax[ZZ] = zmax;
339 /* Estimate the area of the embedded molecule by projecting all coordinates on a grid in the *
340 * xy-plane and counting the number of occupied grid points */
341 static real est_prot_area(pos_ins_t *pos_ins, rvec *r, t_block *ins_at, mem_t *mem_p)
343 real x, y, dx = 0.15, dy = 0.15, area = 0.0;
344 real add, memmin, memmax;
347 /* min and max membrane coordinate are altered to reduce the influence of the *
349 memmin = mem_p->zmin+0.1*(mem_p->zmax-mem_p->zmin);
350 memmax = mem_p->zmax-0.1*(mem_p->zmax-mem_p->zmin);
352 for (x = pos_ins->xmin[XX]; x < pos_ins->xmax[XX]; x += dx)
354 for (y = pos_ins->xmin[YY]; y < pos_ins->xmax[YY]; y += dy)
360 at = ins_at->index[c];
361 if ( (r[at][XX] >= x) && (r[at][XX] < x+dx) &&
362 (r[at][YY] >= y) && (r[at][YY] < y+dy) &&
363 (r[at][ZZ] > memmin) && (r[at][ZZ] < memmax) )
369 while ( (c < ins_at->nr) && (add < 0.5) );
378 static int init_mem_at(mem_t *mem_p, gmx_mtop_t *mtop, rvec *r, matrix box, pos_ins_t *pos_ins)
380 int i, j, at, mol, nmol, nmolbox, count;
382 real z, zmin, zmax, mem_area;
385 int type = 0, block = 0;
388 mem_a = &(mem_p->mem_at);
389 snew(mol_id, mem_a->nr);
390 zmin = pos_ins->xmax[ZZ];
391 zmax = pos_ins->xmin[ZZ];
392 for (i = 0; i < mem_a->nr; i++)
394 at = mem_a->index[i];
395 if ( (r[at][XX] > pos_ins->xmin[XX]) && (r[at][XX] < pos_ins->xmax[XX]) &&
396 (r[at][YY] > pos_ins->xmin[YY]) && (r[at][YY] < pos_ins->xmax[YY]) &&
397 (r[at][ZZ] > pos_ins->xmin[ZZ]) && (r[at][ZZ] < pos_ins->xmax[ZZ]) )
399 mol = get_mol_id(at, mtop, &type, &block);
401 for (j = 0; j < nmol; j++)
403 if (mol == mol_id[j])
431 srenew(mol_id, nmol);
432 mem_p->mol_id = mol_id;
434 if ((zmax-zmin) > (box[ZZ][ZZ]-0.5))
436 gmx_fatal(FARGS, "Something is wrong with your membrane. Max and min z values are %f and %f.\n"
437 "Maybe your membrane is not centered in the box, but located at the box edge in the z-direction,\n"
438 "so that one membrane is distributed over two periodic box images. Another possibility is that\n"
439 "your water layer is not thick enough.\n", zmax, zmin);
443 mem_p->zmed = (zmax-zmin)/2+zmin;
445 /*number of membrane molecules in protein box*/
446 nmolbox = count/mtop->molblock[block].natoms_mol;
447 /*membrane area within the box defined by the min and max coordinates of the embedded molecule*/
448 mem_area = (pos_ins->xmax[XX]-pos_ins->xmin[XX])*(pos_ins->xmax[YY]-pos_ins->xmin[YY]);
449 /*rough estimate of area per lipid, assuming there is only one type of lipid in the membrane*/
450 mem_p->lip_area = 2.0*mem_area/(double)nmolbox;
452 return mem_p->mem_at.nr;
455 static void init_resize(t_block *ins_at, rvec *r_ins, pos_ins_t *pos_ins, mem_t *mem_p, rvec *r,
456 gmx_bool bALLOW_ASYMMETRY)
458 int i, j, at, c, outsidesum, gctr = 0;
462 for (i = 0; i < pos_ins->pieces; i++)
464 idxsum += pos_ins->nidx[i];
467 if (idxsum != ins_at->nr)
469 gmx_fatal(FARGS, "Piecewise sum of inserted atoms not same as size of group selected to insert.");
472 snew(pos_ins->geom_cent, pos_ins->pieces);
473 for (i = 0; i < pos_ins->pieces; i++)
477 for (j = 0; j < DIM; j++)
479 pos_ins->geom_cent[i][j] = 0;
482 for (j = 0; j < pos_ins->nidx[i]; j++)
484 at = pos_ins->subindex[i][j];
485 copy_rvec(r[at], r_ins[gctr]);
486 if ( (r_ins[gctr][ZZ] < mem_p->zmax) && (r_ins[gctr][ZZ] > mem_p->zmin) )
488 rvec_inc(pos_ins->geom_cent[i], r_ins[gctr]);
500 svmul(1/(double)c, pos_ins->geom_cent[i], pos_ins->geom_cent[i]);
503 if (!bALLOW_ASYMMETRY)
505 pos_ins->geom_cent[i][ZZ] = mem_p->zmed;
508 fprintf(stderr, "Embedding piece %d with center of geometry: %f %f %f\n",
509 i, pos_ins->geom_cent[i][XX], pos_ins->geom_cent[i][YY], pos_ins->geom_cent[i][ZZ]);
511 fprintf(stderr, "\n");
514 /* resize performed in the md loop */
515 static void resize(rvec *r_ins, rvec *r, pos_ins_t *pos_ins, rvec fac)
517 int i, j, k, at, c = 0;
518 for (k = 0; k < pos_ins->pieces; k++)
520 for (i = 0; i < pos_ins->nidx[k]; i++)
522 at = pos_ins->subindex[k][i];
523 for (j = 0; j < DIM; j++)
525 r[at][j] = pos_ins->geom_cent[k][j]+fac[j]*(r_ins[c][j]-pos_ins->geom_cent[k][j]);
532 /* generate the list of membrane molecules that overlap with the molecule to be embedded. *
533 * The molecule to be embedded is already reduced in size. */
534 static int gen_rm_list(rm_t *rm_p, t_block *ins_at, t_block *rest_at, t_pbc *pbc, gmx_mtop_t *mtop,
535 rvec *r, mem_t *mem_p, pos_ins_t *pos_ins, real probe_rad,
536 int low_up_rm, gmx_bool bALLOW_ASYMMETRY)
538 int i, j, k, l, at, at2, mol_id;
539 int type = 0, block = 0;
540 int nrm, nupper, nlower;
541 real r_min_rad, z_lip, min_norm;
547 r_min_rad = probe_rad*probe_rad;
548 snew(rm_p->mol, mtop->mols.nr);
549 snew(rm_p->block, mtop->mols.nr);
552 for (i = 0; i < ins_at->nr; i++)
554 at = ins_at->index[i];
555 for (j = 0; j < rest_at->nr; j++)
557 at2 = rest_at->index[j];
558 pbc_dx(pbc, r[at], r[at2], dr);
560 if (norm2(dr) < r_min_rad)
562 mol_id = get_mol_id(at2, mtop, &type, &block);
564 for (l = 0; l < nrm; l++)
566 if (rm_p->mol[l] == mol_id)
574 rm_p->mol[nrm] = mol_id;
575 rm_p->block[nrm] = block;
578 for (l = 0; l < mem_p->nmol; l++)
580 if (mol_id == mem_p->mol_id[l])
582 for (k = mtop->mols.index[mol_id]; k < mtop->mols.index[mol_id+1]; k++)
586 z_lip /= mtop->molblock[block].natoms_mol;
587 if (z_lip < mem_p->zmed)
602 /*make sure equal number of lipids from upper and lower layer are removed */
603 if ( (nupper != nlower) && (!bALLOW_ASYMMETRY) )
605 snew(dist, mem_p->nmol);
606 snew(order, mem_p->nmol);
607 for (i = 0; i < mem_p->nmol; i++)
609 at = mtop->mols.index[mem_p->mol_id[i]];
610 pbc_dx(pbc, r[at], pos_ins->geom_cent[0], dr);
611 if (pos_ins->pieces > 1)
614 min_norm = norm2(dr);
615 for (k = 1; k < pos_ins->pieces; k++)
617 pbc_dx(pbc, r[at], pos_ins->geom_cent[k], dr_tmp);
618 if (norm2(dr_tmp) < min_norm)
620 min_norm = norm2(dr_tmp);
621 copy_rvec(dr_tmp, dr);
625 dist[i] = dr[XX]*dr[XX]+dr[YY]*dr[YY];
627 while (j >= 0 && dist[i] < dist[order[j]])
629 order[j+1] = order[j];
636 while (nupper != nlower)
638 mol_id = mem_p->mol_id[order[i]];
639 block = get_molblock(mol_id, mtop->nmolblock, mtop->molblock);
641 for (l = 0; l < nrm; l++)
643 if (rm_p->mol[l] == mol_id)
652 for (k = mtop->mols.index[mol_id]; k < mtop->mols.index[mol_id+1]; k++)
656 z_lip /= mtop->molblock[block].natoms_mol;
657 if (nupper > nlower && z_lip < mem_p->zmed)
659 rm_p->mol[nrm] = mol_id;
660 rm_p->block[nrm] = block;
664 else if (nupper < nlower && z_lip > mem_p->zmed)
666 rm_p->mol[nrm] = mol_id;
667 rm_p->block[nrm] = block;
676 gmx_fatal(FARGS, "Trying to remove more lipid molecules than there are in the membrane");
684 srenew(rm_p->mol, nrm);
685 srenew(rm_p->block, nrm);
687 return nupper+nlower;
690 /*remove all lipids and waters overlapping and update all important structures (e.g. state and mtop)*/
691 static void rm_group(gmx_groups_t *groups, gmx_mtop_t *mtop, rm_t *rm_p, t_state *state,
692 t_block *ins_at, pos_ins_t *pos_ins)
694 int i, j, k, n, rm, mol_id, at, block;
696 atom_id *list, *new_mols;
697 unsigned char *new_egrp[egcNR];
701 snew(list, state->natoms);
703 for (i = 0; i < rm_p->nr; i++)
705 mol_id = rm_p->mol[i];
706 at = mtop->mols.index[mol_id];
707 block = rm_p->block[i];
708 mtop->molblock[block].nmol--;
709 for (j = 0; j < mtop->molblock[block].natoms_mol; j++)
714 mtop->mols.index[mol_id] = -1;
717 mtop->mols.nr -= rm_p->nr;
718 mtop->mols.nalloc_index -= rm_p->nr;
719 snew(new_mols, mtop->mols.nr);
720 for (i = 0; i < mtop->mols.nr+rm_p->nr; i++)
723 if (mtop->mols.index[i] != -1)
725 new_mols[j] = mtop->mols.index[i];
729 sfree(mtop->mols.index);
730 mtop->mols.index = new_mols;
733 state->nalloc = state->natoms;
734 snew(x_tmp, state->nalloc);
735 snew(v_tmp, state->nalloc);
737 for (i = 0; i < egcNR; i++)
739 if (groups->grpnr[i] != NULL)
741 groups->ngrpnr[i] = state->natoms;
742 snew(new_egrp[i], state->natoms);
747 for (i = 0; i < state->natoms+n; i++)
750 for (j = 0; j < n; j++)
761 for (j = 0; j < egcNR; j++)
763 if (groups->grpnr[j] != NULL)
765 new_egrp[j][i-rm] = groups->grpnr[j][i];
768 copy_rvec(state->x[i], x_tmp[i-rm]);
769 copy_rvec(state->v[i], v_tmp[i-rm]);
770 for (j = 0; j < ins_at->nr; j++)
772 if (i == ins_at->index[j])
774 ins_at->index[j] = i-rm;
778 for (j = 0; j < pos_ins->pieces; j++)
780 for (k = 0; k < pos_ins->nidx[j]; k++)
782 if (i == pos_ins->subindex[j][k])
784 pos_ins->subindex[j][k] = i-rm;
795 for (i = 0; i < egcNR; i++)
797 if (groups->grpnr[i] != NULL)
799 sfree(groups->grpnr[i]);
800 groups->grpnr[i] = new_egrp[i];
804 /* remove empty molblocks */
806 for (i = 0; i < mtop->nmolblock; i++)
808 if (mtop->molblock[i].nmol == 0)
814 mtop->molblock[i-RMmolblock] = mtop->molblock[i];
817 mtop->nmolblock -= RMmolblock;
820 /* remove al bonded interactions from mtop for the molecule to be embedded */
821 int rm_bonded(t_block *ins_at, gmx_mtop_t *mtop)
824 int type, natom, nmol, at, atom1 = 0, rm_at = 0;
826 /*this routine lives dangerously by assuming that all molecules of a given type are in order in the structure*/
827 /*this routine does not live as dangerously as it seems. There is namely a check in init_membed to make *
828 * sure that g_membed exits with a warning when there are molecules of the same type not in the *
829 * ins_at index group. MGWolf 050710 */
832 snew(bRM, mtop->nmoltype);
833 for (i = 0; i < mtop->nmoltype; i++)
838 for (i = 0; i < mtop->nmolblock; i++)
840 /*loop over molecule blocks*/
841 type = mtop->molblock[i].type;
842 natom = mtop->molblock[i].natoms_mol;
843 nmol = mtop->molblock[i].nmol;
845 for (j = 0; j < natom*nmol && bRM[type] == TRUE; j++)
847 /*loop over atoms in the block*/
848 at = j+atom1; /*atom index = block index + offset*/
851 for (m = 0; (m < ins_at->nr) && (bINS == FALSE); m++)
853 /*loop over atoms in insertion index group to determine if we're inserting one*/
854 if (at == ins_at->index[m])
861 atom1 += natom*nmol; /*update offset*/
864 rm_at += natom*nmol; /*increment bonded removal counter by # atoms in block*/
868 for (i = 0; i < mtop->nmoltype; i++)
872 for (j = 0; j < F_LJ; j++)
874 mtop->moltype[i].ilist[j].nr = 0;
877 for (j = F_POSRES; j <= F_VSITEN; j++)
879 mtop->moltype[i].ilist[j].nr = 0;
888 /* Write a topology where the number of molecules is correct for the system after embedding */
889 static void top_update(const char *topfile, rm_t *rm_p, gmx_mtop_t *mtop)
891 #define TEMP_FILENM "temp.top"
894 char buf[STRLEN], buf2[STRLEN], *temp;
895 int i, *nmol_rm, nmol, line;
897 fpin = gmx_ffopen(topfile, "r");
898 fpout = gmx_ffopen(TEMP_FILENM, "w");
900 snew(nmol_rm, mtop->nmoltype);
901 for (i = 0; i < rm_p->nr; i++)
903 nmol_rm[rm_p->block[i]]++;
907 while (fgets(buf, STRLEN, fpin))
913 if ((temp = strchr(buf2, '\n')) != NULL)
921 if ((temp = strchr(buf2, '\n')) != NULL)
926 if (buf2[strlen(buf2)-1] == ']')
928 buf2[strlen(buf2)-1] = '\0';
931 if (gmx_strcasecmp(buf2, "molecules") == 0)
936 fprintf(fpout, "%s", buf);
938 else if (bMolecules == 1)
940 for (i = 0; i < mtop->nmolblock; i++)
942 nmol = mtop->molblock[i].nmol;
943 sprintf(buf, "%-15s %5d\n", *(mtop->moltype[mtop->molblock[i].type].name), nmol);
944 fprintf(fpout, "%s", buf);
948 else if (bMolecules == 2)
954 fprintf(fpout, "%s", buf);
959 fprintf(fpout, "%s", buf);
964 /* use gmx_ffopen to generate backup of topinout */
965 fpout = gmx_ffopen(topfile, "w");
967 rename(TEMP_FILENM, topfile);
971 void rescale_membed(int step_rel, gmx_membed_t membed, rvec *x)
973 /* Set new positions for the group to embed */
974 if (step_rel <= membed->it_xy)
976 membed->fac[0] += membed->xy_step;
977 membed->fac[1] += membed->xy_step;
979 else if (step_rel <= (membed->it_xy+membed->it_z))
981 membed->fac[2] += membed->z_step;
983 resize(membed->r_ins, x, membed->pos_ins, membed->fac);
986 gmx_membed_t init_membed(FILE *fplog, int nfile, const t_filenm fnm[], gmx_mtop_t *mtop,
987 t_inputrec *inputrec, t_state *state, t_commrec *cr, real *cpt)
990 int i, rm_bonded_at, fr_id, fr_i = 0, tmp_id, warn = 0;
991 int ng, j, max_lip_rm, ins_grp_id, ins_nat, mem_nat, ntype, lip_rm, tpr_version;
994 t_block *ins_at, *rest_at;
998 gmx_groups_t *groups;
999 gmx_bool bExcl = FALSE;
1002 char **piecename = NULL;
1003 gmx_membed_t membed = NULL;
1005 /* input variables */
1006 const char *membed_input;
1013 real probe_rad = 0.22;
1017 gmx_bool bALLOW_ASYMMETRY = FALSE;
1019 /* sanity check constants */ /* Issue a warning when: */
1020 const int membed_version = 58; /* tpr version is smaller */
1021 const real min_probe_rad = 0.2199999; /* A probe radius for overlap between embedded molecule *
1022 * and rest smaller than this value is probably too small */
1023 const real min_xy_init = 0.0999999; /* the initial shrinking of the molecule to embed is smaller */
1024 const int min_it_xy = 1000; /* the number of steps to embed in xy-plane is smaller */
1025 const int min_it_z = 100; /* the number of steps to embed in z is smaller */
1026 const real prot_vs_box = 7.5; /* molecule to embed is large (more then prot_vs_box) with respect */
1027 const real box_vs_prot = 50; /* to the box size (less than box_vs_prot) */
1035 /* get input data out membed file */
1036 membed_input = opt2fn("-membed", nfile, fnm);
1037 get_input(membed_input, &xy_fac, &xy_max, &z_fac, &z_max, &it_xy, &it_z, &probe_rad, &low_up_rm,
1038 &maxwarn, &pieces, &bALLOW_ASYMMETRY);
1040 tpr_version = get_tpr_version(ftp2fn(efTPX, nfile, fnm));
1041 if (tpr_version < membed_version)
1043 gmx_fatal(FARGS, "Version of *.tpr file to old (%d). "
1044 "Rerun grompp with GROMACS version 4.0.3 or newer.\n", tpr_version);
1047 if (!EI_DYNAMICS(inputrec->eI) )
1049 gmx_input("Change integrator to a dynamics integrator in mdp file (e.g. md or sd).");
1054 gmx_input("Sorry, parallel g_membed is not yet fully functional.");
1059 fprintf(stderr, "\nSetting -cpt to -1, because embedding cannot be restarted from cpt-files.\n");
1062 groups = &(mtop->groups);
1063 snew(gnames, groups->ngrpname);
1064 for (i = 0; i < groups->ngrpname; i++)
1066 gnames[i] = *(groups->grpname[i]);
1069 atoms = gmx_mtop_global_atoms(mtop);
1071 fprintf(stderr, "\nSelect a group to embed in the membrane:\n");
1072 get_index(&atoms, opt2fn_null("-mn", nfile, fnm), 1, &(ins_at->nr), &(ins_at->index), &ins);
1073 ins_grp_id = search_string(ins, groups->ngrpname, gnames);
1074 fprintf(stderr, "\nSelect a group to embed %s into (e.g. the membrane):\n", ins);
1075 get_index(&atoms, opt2fn_null("-mn", nfile, fnm), 1, &(mem_p->mem_at.nr), &(mem_p->mem_at.index), &(mem_p->name));
1077 pos_ins->pieces = pieces;
1078 snew(pos_ins->nidx, pieces);
1079 snew(pos_ins->subindex, pieces);
1080 snew(piecename, pieces);
1083 fprintf(stderr, "\nSelect pieces to embed:\n");
1084 get_index(&atoms, opt2fn_null("-mn", nfile, fnm), pieces, pos_ins->nidx, pos_ins->subindex, piecename);
1088 /*use whole embedded group*/
1089 snew(pos_ins->nidx, 1);
1090 snew(pos_ins->subindex, 1);
1091 pos_ins->nidx[0] = ins_at->nr;
1092 pos_ins->subindex[0] = ins_at->index;
1095 if (probe_rad < min_probe_rad)
1098 fprintf(stderr, "\nWarning %d:\nA probe radius (-rad) smaller than 0.2 nm can result "
1099 "in overlap between waters and the group to embed, which will result "
1100 "in Lincs errors etc.\n\n", warn);
1103 if (xy_fac < min_xy_init)
1106 fprintf(stderr, "\nWarning %d:\nThe initial size of %s is probably too smal.\n\n", warn, ins);
1109 if (it_xy < min_it_xy)
1112 fprintf(stderr, "\nWarning %d;\nThe number of steps used to grow the xy-coordinates of %s (%d)"
1113 " is probably too small.\nIncrease -nxy or.\n\n", warn, ins, it_xy);
1116 if ( (it_z < min_it_z) && ( z_fac < 0.99999999 || z_fac > 1.0000001) )
1119 fprintf(stderr, "\nWarning %d;\nThe number of steps used to grow the z-coordinate of %s (%d)"
1120 " is probably too small.\nIncrease -nz or maxwarn.\n\n", warn, ins, it_z);
1123 if (it_xy+it_z > inputrec->nsteps)
1126 fprintf(stderr, "\nWarning %d:\nThe number of growth steps (-nxy + -nz) is larger than the "
1127 "number of steps in the tpr.\n\n", warn);
1131 if (inputrec->opts.ngfrz == 1)
1133 gmx_fatal(FARGS, "You did not specify \"%s\" as a freezegroup.", ins);
1136 for (i = 0; i < inputrec->opts.ngfrz; i++)
1138 tmp_id = mtop->groups.grps[egcFREEZE].nm_ind[i];
1139 if (ins_grp_id == tmp_id)
1148 gmx_fatal(FARGS, "\"%s\" not as freezegroup defined in the mdp-file.", ins);
1151 for (i = 0; i < DIM; i++)
1153 if (inputrec->opts.nFreeze[fr_i][i] != 1)
1155 gmx_fatal(FARGS, "freeze dimensions for %s are not Y Y Y\n", ins);
1159 ng = groups->grps[egcENER].nr;
1162 gmx_input("No energy groups defined. This is necessary for energy exclusion in the freeze group");
1165 for (i = 0; i < ng; i++)
1167 for (j = 0; j < ng; j++)
1169 if (inputrec->opts.egp_flags[ng*i+j] == EGP_EXCL)
1172 if ( (groups->grps[egcENER].nm_ind[i] != ins_grp_id) ||
1173 (groups->grps[egcENER].nm_ind[j] != ins_grp_id) )
1175 gmx_fatal(FARGS, "Energy exclusions \"%s\" and \"%s\" do not match the group "
1176 "to embed \"%s\"", *groups->grpname[groups->grps[egcENER].nm_ind[i]],
1177 *groups->grpname[groups->grps[egcENER].nm_ind[j]], ins);
1185 gmx_input("No energy exclusion groups defined. This is necessary for energy exclusion in "
1186 "the freeze group");
1189 /* Obtain the maximum and minimum coordinates of the group to be embedded */
1191 ins_nat = init_ins_at(ins_at, rest_at, state, pos_ins, groups, ins_grp_id, xy_max);
1192 /* Check that moleculetypes in insertion group are not part of the rest of the system */
1193 check_types(ins_at, rest_at, mtop);
1195 mem_nat = init_mem_at(mem_p, mtop, state->x, state->box, pos_ins);
1197 prot_area = est_prot_area(pos_ins, state->x, ins_at, mem_p);
1198 if ( (prot_area > prot_vs_box) && ( (state->box[XX][XX]*state->box[YY][YY]-state->box[XX][YY]*state->box[YY][XX]) < box_vs_prot) )
1201 fprintf(stderr, "\nWarning %d:\nThe xy-area is very small compared to the area of the protein.\n"
1202 "This might cause pressure problems during the growth phase. Just try with\n"
1203 "current setup (-maxwarn + 1), but if pressure problems occur, lower the\n"
1204 "compressibility in the mdp-file or use no pressure coupling at all.\n\n", warn);
1209 gmx_fatal(FARGS, "Too many warnings.\n");
1212 printf("The estimated area of the protein in the membrane is %.3f nm^2\n", prot_area);
1213 printf("\nThere are %d lipids in the membrane part that overlaps the protein.\n"
1214 "The area per lipid is %.4f nm^2.\n", mem_p->nmol, mem_p->lip_area);
1216 /* Maximum number of lipids to be removed*/
1217 max_lip_rm = (int)(2*prot_area/mem_p->lip_area);
1218 printf("Maximum number of lipids that will be removed is %d.\n", max_lip_rm);
1220 printf("\nWill resize the protein by a factor of %.3f in the xy plane and %.3f in the z direction.\n"
1221 "This resizing will be done with respect to the geometrical center of all protein atoms\n"
1222 "that span the membrane region, i.e. z between %.3f and %.3f\n\n",
1223 xy_fac, z_fac, mem_p->zmin, mem_p->zmax);
1225 /* resize the protein by xy and by z if necessary*/
1226 snew(r_ins, ins_at->nr);
1227 init_resize(ins_at, r_ins, pos_ins, mem_p, state->x, bALLOW_ASYMMETRY);
1228 membed->fac[0] = membed->fac[1] = xy_fac;
1229 membed->fac[2] = z_fac;
1231 membed->xy_step = (xy_max-xy_fac)/(double)(it_xy);
1232 membed->z_step = (z_max-z_fac)/(double)(it_z-1);
1234 resize(r_ins, state->x, pos_ins, membed->fac);
1236 /* remove overlapping lipids and water from the membrane box*/
1237 /*mark molecules to be removed*/
1239 set_pbc(pbc, inputrec->ePBC, state->box);
1242 lip_rm = gen_rm_list(rm_p, ins_at, rest_at, pbc, mtop, state->x, mem_p, pos_ins,
1243 probe_rad, low_up_rm, bALLOW_ASYMMETRY);
1244 lip_rm -= low_up_rm;
1248 for (i = 0; i < rm_p->nr; i++)
1250 fprintf(fplog, "rm mol %d\n", rm_p->mol[i]);
1254 for (i = 0; i < mtop->nmolblock; i++)
1257 for (j = 0; j < rm_p->nr; j++)
1259 if (rm_p->block[j] == i)
1264 printf("Will remove %d %s molecules\n", ntype, *(mtop->moltype[mtop->molblock[i].type].name));
1267 if (lip_rm > max_lip_rm)
1270 fprintf(stderr, "\nWarning %d:\nTrying to remove a larger lipid area than the estimated "
1271 "protein area\nTry making the -xyinit resize factor smaller or increase "
1272 "maxwarn.\n\n", warn);
1275 /*remove all lipids and waters overlapping and update all important structures*/
1276 rm_group(groups, mtop, rm_p, state, ins_at, pos_ins);
1278 rm_bonded_at = rm_bonded(ins_at, mtop);
1279 if (rm_bonded_at != ins_at->nr)
1281 fprintf(stderr, "Warning: The number of atoms for which the bonded interactions are removed is %d, "
1282 "while %d atoms are embedded. Make sure that the atoms to be embedded are not in the same"
1283 "molecule type as atoms that are not to be embedded.\n", rm_bonded_at, ins_at->nr);
1288 gmx_fatal(FARGS, "Too many warnings.\nIf you are sure these warnings are harmless, "
1289 "you can increase -maxwarn");
1292 if (ftp2bSet(efTOP, nfile, fnm))
1294 top_update(opt2fn("-mp", nfile, fnm), rm_p, mtop);
1304 membed->it_xy = it_xy;
1305 membed->it_z = it_z;
1306 membed->pos_ins = pos_ins;
1307 membed->r_ins = r_ins;