static int add_h_low(t_atoms **pdbaptr, rvec *xptr[],
int nah, t_hackblock ah[],
int nterpairs, t_hackblock **ntdb, t_hackblock **ctdb,
int *rN, int *rC, gmx_bool bCheckMissing,
int **nabptr, t_hack ***abptr,
gmx_bool bUpdate_pdba, gmx_bool bKeep_old_pdba)
{
t_atoms *newpdba = NULL, *pdba = NULL;
int nadd;
int i, newi, j, d, natoms, nalreadypresent;
int *nab = NULL;
t_hack **ab = NULL;
t_hackblock *hb;
rvec *xn;
gmx_bool bKeep_ab;
/* set flags for adding hydrogens (according to hdb) */
pdba = *pdbaptr;
natoms = pdba->nr;
if (nabptr && abptr)
{
/* the first time these will be pointers to NULL, but we will
return in them the completed arrays, which we will get back
the second time */
nab = *nabptr;
ab = *abptr;
bKeep_ab = TRUE;
if (debug)
{
fprintf(debug, "pointer to ab found\n");
}
}
else
{
bKeep_ab = FALSE;
}
if (nab && ab)
{
/* WOW, everything was already figured out */
bUpdate_pdba = FALSE;
if (debug)
{
fprintf(debug, "pointer to non-null ab found\n");
}
}
else
{
/* We'll have to do all the hard work */
bUpdate_pdba = TRUE;
/* first get all the hackblocks for each residue: */
hb = get_hackblocks(pdba, nah, ah, nterpairs, ntdb, ctdb, rN, rC);
if (debug)
{
dump_hb(debug, pdba->nres, hb);
}
/* expand the hackblocks to atom level */
snew(nab, natoms);
snew(ab, natoms);
expand_hackblocks(pdba, hb, nab, ab, nterpairs, rN, rC);
free_t_hackblock(pdba->nres, &hb);
}
if (debug)
{
fprintf(debug, "before calc_all_pos\n");
dump_ab(debug, natoms, nab, ab, TRUE);
}
/* Now calc the positions */
calc_all_pos(pdba, *xptr, nab, ab, bCheckMissing);
if (debug)
{
fprintf(debug, "after calc_all_pos\n");
dump_ab(debug, natoms, nab, ab, TRUE);
}
if (bUpdate_pdba)
{
/* we don't have to add atoms that are already present in pdba,
so we will remove them from the ab (t_hack) */
nadd = check_atoms_present(pdba, nab, ab);
if (debug)
{
fprintf(debug, "removed add hacks that were already in pdba:\n");
dump_ab(debug, natoms, nab, ab, TRUE);
fprintf(debug, "will be adding %d atoms\n", nadd);
}
/* Copy old atoms, making space for new ones */
snew(newpdba, 1);
init_t_atoms(newpdba, natoms+nadd, FALSE);
newpdba->nres = pdba->nres;
sfree(newpdba->resinfo);
newpdba->resinfo = pdba->resinfo;
}
else
{
nadd = 0;
}
if (debug)
{
fprintf(debug, "snew xn for %d old + %d new atoms %d total)\n",
natoms, nadd, natoms+nadd);
}
if (nadd == 0)
{
/* There is nothing to do: return now */
if (!bKeep_ab)
{
free_ab(natoms, nab, ab);
}
return natoms;
}
snew(xn, natoms+nadd);
newi = 0;
for (i = 0; (i < natoms); i++)
{
/* check if this atom wasn't scheduled for deletion */
if (nab[i] == 0 || (ab[i][0].nname != NULL) )
{
if (newi >= natoms+nadd)
{
/*gmx_fatal(FARGS,"Not enough space for adding atoms");*/
nadd += 10;
srenew(xn, natoms+nadd);
if (bUpdate_pdba)
{
srenew(newpdba->atom, natoms+nadd);
srenew(newpdba->atomname, natoms+nadd);
}
debug_gmx();
}
if (debug)
{
fprintf(debug, "(%3d) %3d %4s %4s%3d %3d",
i+1, newi+1, *pdba->atomname[i],
*pdba->resinfo[pdba->atom[i].resind].name,
pdba->resinfo[pdba->atom[i].resind].nr, nab[i]);
}
if (bUpdate_pdba)
{
copy_atom(pdba, i, newpdba, newi);
}
copy_rvec((*xptr)[i], xn[newi]);
/* process the hacks for this atom */
nalreadypresent = 0;
for (j = 0; j < nab[i]; j++)
{
if (ab[i][j].oname == NULL) /* add */
{
newi++;
if (newi >= natoms+nadd)
{
/* gmx_fatal(FARGS,"Not enough space for adding atoms");*/
nadd += 10;
srenew(xn, natoms+nadd);
if (bUpdate_pdba)
{
srenew(newpdba->atom, natoms+nadd);
srenew(newpdba->atomname, natoms+nadd);
}
debug_gmx();
}
if (bUpdate_pdba)
{
newpdba->atom[newi].resind = pdba->atom[i].resind;
}
if (debug)
{
fprintf(debug, " + %d", newi+1);
}
}
if (ab[i][j].nname != NULL &&
(ab[i][j].oname == NULL ||
strcmp(ab[i][j].oname, *newpdba->atomname[newi]) == 0))
{
/* add or replace */
if (ab[i][j].oname == NULL && ab[i][j].bAlreadyPresent)
{
/* This atom is already present, copy it from the input. */
nalreadypresent++;
if (bUpdate_pdba)
{
copy_atom(pdba, i+nalreadypresent, newpdba, newi);
}
copy_rvec((*xptr)[i+nalreadypresent], xn[newi]);
}
else
{
if (bUpdate_pdba)
{
if (gmx_debug_at)
{
fprintf(debug, "Replacing %d '%s' with (old name '%s') %s\n",
newi,
(newpdba->atomname[newi] && *newpdba->atomname[newi]) ? *newpdba->atomname[newi] : "",
ab[i][j].oname ? ab[i][j].oname : "",
ab[i][j].nname);
}
snew(newpdba->atomname[newi], 1);
*newpdba->atomname[newi] = strdup(ab[i][j].nname);
if (ab[i][j].oname != NULL && ab[i][j].atom) /* replace */
{ /* newpdba->atom[newi].m = ab[i][j].atom->m; */
/* newpdba->atom[newi].q = ab[i][j].atom->q; */
/* newpdba->atom[newi].type = ab[i][j].atom->type; */
}
}
if (ab[i][j].bXSet)
{
copy_rvec(ab[i][j].newx, xn[newi]);
}
}
if (bUpdate_pdba && debug)
{
fprintf(debug, " %s %g %g", *newpdba->atomname[newi],
newpdba->atom[newi].m, newpdba->atom[newi].q);
}
}
}
newi++;
i += nalreadypresent;
if (debug)
{
fprintf(debug, "\n");
}
}
}
if (bUpdate_pdba)
{
newpdba->nr = newi;
}
if (bKeep_ab)
{
*nabptr = nab;
*abptr = ab;
}
else
{
/* Clean up */
free_ab(natoms, nab, ab);
}
if (bUpdate_pdba)
{
if (!bKeep_old_pdba)
{
for (i = 0; i < natoms; i++)
{
/* Do not free the atomname string itself, it might be in symtab */
/* sfree(*(pdba->atomname[i])); */
/* sfree(pdba->atomname[i]); */
}
sfree(pdba->atomname);
sfree(pdba->atom);
sfree(pdba->pdbinfo);
sfree(pdba);
}
*pdbaptr = newpdba;
}
else
{
nadd = newi-natoms;
}
sfree(*xptr);
*xptr = xn;
return newi;
}
int add_h(t_atoms **pdbaptr, rvec *xptr[],
int nah, t_hackblock ah[],
int nterpairs, t_hackblock **ntdb, t_hackblock **ctdb,
int *rN, int *rC, bool bMissing,
int **nabptr, t_hack ***abptr,
bool bUpdate_pdba, bool bKeep_old_pdba)
{
t_atoms *newpdba=NULL,*pdba=NULL;
bool bSet;
int nadd;
int i,newi,j,d,natoms;
int *nab=NULL;
t_hack **ab=NULL;
t_hackblock *hb;
rvec *xn;
bool bKeep_ab;
/* set flags for adding hydrogens (according to hdb) */
pdba=*pdbaptr;
natoms=pdba->nr;
if (nabptr && abptr) {
/* the first time these will be pointers to NULL, but we will
return in them the completed arrays, which we will get back
the second time */
nab = *nabptr;
ab = *abptr;
bKeep_ab=TRUE;
if (debug) fprintf(debug,"pointer to ab found\n");
} else
bKeep_ab=FALSE;
if (nab && ab) {
/* WOW, everything was already figured out */
bUpdate_pdba = FALSE;
if (debug) fprintf(debug,"pointer to non-null ab found\n");
} else {
/* We'll have to do all the hard work */
bUpdate_pdba = TRUE;
/* first get all the hackblocks for each residue: */
hb = get_hackblocks(pdba, nah, ah, nterpairs, ntdb, ctdb, rN, rC);
if (debug) dump_hb(debug, pdba->nres, hb);
/* expand the hackblocks to atom level */
snew(nab,natoms);
snew(ab,natoms);
expand_hackblocks(pdba, hb, nab, ab, nterpairs, rN, rC);
free_t_hackblock(pdba->nres, &hb);
}
if (debug) {
fprintf(debug,"before calc_all_pos\n");
dump_ab(debug, natoms, nab, ab, TRUE);
}
/* Now calc the positions */
calc_all_pos(pdba, *xptr, nab, ab, bMissing);
if (debug) {
fprintf(debug,"after calc_all_pos\n");
dump_ab(debug, natoms, nab, ab, TRUE);
}
if (bUpdate_pdba) {
/* we don't have to add atoms that are already present in pdba,
so we will remove them from the ab (t_hack) */
nadd = check_atoms_present(pdba, nab, ab, bMissing);
if (debug) {
fprintf(debug, "removed add hacks that were already in pdba:\n");
dump_ab(debug, natoms, nab, ab, TRUE);
fprintf(debug, "will be adding %d atoms\n",nadd);
}
/* Copy old atoms, making space for new ones */
snew(newpdba,1);
init_t_atoms(newpdba,natoms+nadd,FALSE);
newpdba->nres = pdba->nres;
sfree(newpdba->resname);
newpdba->resname = pdba->resname;
} else {
nadd = 0;
}
if (debug) fprintf(debug,"snew xn for %d old + %d new atoms %d total)\n",
natoms, nadd, natoms+nadd);
snew(xn,natoms+nadd);
newi=0;
for(i=0; (i<natoms); i++) {
/* check if this atom wasn't scheduled for deletion */
if ( nab[i]==0 || (ab[i][0].nname != NULL) ) {
if (newi >= natoms+nadd) {
/*gmx_fatal(FARGS,"Not enough space for adding atoms");*/
nadd+=10;
srenew(xn,natoms+nadd);
if (bUpdate_pdba) {
srenew(newpdba->atom,natoms+nadd);
srenew(newpdba->atomname,natoms+nadd);
}
debug_gmx();
}
if (debug) fprintf(debug,"(%3d) %3d %4s %4s%3d %3d",
i+1, newi+1, *pdba->atomname[i],
*pdba->resname[pdba->atom[i].resnr],
pdba->atom[i].resnr+1, nab[i]);
if (bUpdate_pdba)
copy_atom(pdba,i, newpdba,newi);
copy_rvec((*xptr)[i],xn[newi]);
/* process the hacks for this atom */
for(j=0; j<nab[i]; j++) {
if ( ab[i][j].oname==NULL ) { /* add */
newi++;
if (newi >= natoms+nadd) {
/* gmx_fatal(FARGS,"Not enough space for adding atoms");*/
nadd+=10;
srenew(xn,natoms+nadd);
if (bUpdate_pdba) {
srenew(newpdba->atom,natoms+nadd);
srenew(newpdba->atomname,natoms+nadd);
}
debug_gmx();
}
if (bUpdate_pdba) {
newpdba->atom[newi].resnr=pdba->atom[i].resnr;
}
if (debug) fprintf(debug," + %d",newi+1);
}
if ( ab[i][j].nname!=NULL ) { /* add or replace */
if (bUpdate_pdba) {
snew(newpdba->atomname[newi],1);
*newpdba->atomname[newi]=strdup(ab[i][j].nname);
if ( ab[i][j].oname!=NULL && ab[i][j].atom ) { /* replace */
/* newpdba->atom[newi].m = ab[i][j].atom->m; */
/* newpdba->atom[newi].q = ab[i][j].atom->q; */
/* newpdba->atom[newi].type = ab[i][j].atom->type; */
}
}
bSet=TRUE;
for(d=0; d<DIM; d++)
bSet = bSet && ab[i][j].newx[d]!=NOTSET;
if (bSet)
copy_rvec(ab[i][j].newx, xn[newi]);
if (bUpdate_pdba && debug)
fprintf(debug," %s %g %g",*newpdba->atomname[newi],
newpdba->atom[newi].m,newpdba->atom[newi].q);
}
}
newi++;
if (debug) fprintf(debug,"\n");
}
}
if (bUpdate_pdba)
newpdba->nr = newi;
if ( bKeep_ab ) {
*nabptr=nab;
*abptr=ab;
} else {
/* Clean up */
for(i=0; i<natoms; i++)
free_t_hack(nab[i], &ab[i]);
sfree(nab);
sfree(ab);
}
if ( bUpdate_pdba ) {
if ( !bKeep_old_pdba ) {
for(i=0; i < natoms; i++) {
sfree(*(pdba->atomname[i]));
/* sfree(pdba->atomname[i]); */
}
sfree(pdba->atomname);
sfree(pdba->atom);
sfree(pdba->pdbinfo);
sfree(pdba);
}
*pdbaptr=newpdba;
} else
nadd = newi-natoms;
sfree(*xptr);
*xptr=xn;
return newi;
}