void gen_pad(t_nextnb *nnb, t_atoms *atoms, int nrexcl, bool bH14,
t_params plist[], t_excls excls[], t_hackblock hb[],
bool bAlldih, bool bRemoveDih, bool bMissing)
{
t_param *ang,*dih,*pai,*idih;
t_rbondeds *hbang, *hbdih;
char **anm;
int res,minres,maxres;
int i,j,j1,k,k1,l,l1,m,n,i1,i2;
int ninc,maxang,maxdih,maxpai;
int nang,ndih,npai,nidih,nbd;
int nFound;
bool bFound,bExcl;
/* These are the angles, dihedrals and pairs that we generate
* from the bonds. The ones that are already there from the rtp file
* will be retained.
*/
nang = 0;
npai = 0;
ndih = 0;
ninc = 500;
maxang = maxdih = maxpai = ninc;
snew(ang, maxang);
snew(dih, maxdih);
snew(pai, maxpai);
snew(anm,4);
for(i=0;i<4;i++)
snew(anm[i],12);
if (hb)
gen_excls(atoms,excls,hb,bMissing);
/* extract all i-j-k-l neighbours from nnb struct */
for(i=0; (i<nnb->nr); i++)
/* For all particles */
for(j=0; (j<nnb->nrexcl[i][1]); j++) {
/* For all first neighbours */
j1=nnb->a[i][1][j];
for(k=0; (k<nnb->nrexcl[j1][1]); k++) {
/* For all first neighbours of j1 */
k1=nnb->a[j1][1][k];
if (k1 != i) {
/* Generate every angle only once */
if (i < k1) {
if (nang == maxang) {
maxang += ninc;
srenew(ang,maxang);
}
ang[nang].AI=i;
ang[nang].AJ=j1;
ang[nang].AK=k1;
ang[nang].C0=NOTSET;
ang[nang].C1=NOTSET;
set_p_string(&(ang[nang]),"");
if (hb) {
minres = atoms->atom[ang[nang].a[0]].resind;
maxres = minres;
for(m=1; m<3; m++) {
minres = min(minres,atoms->atom[ang[nang].a[m]].resind);
maxres = max(maxres,atoms->atom[ang[nang].a[m]].resind);
}
res = 2*minres-maxres;
do {
res += maxres-minres;
get_atomnames_min(3,anm,res,atoms,ang[nang].a);
hbang=&hb[res].rb[ebtsANGLES];
for(l=0; (l<hbang->nb); l++) {
if (strcmp(anm[1],hbang->b[l].AJ)==0) {
bFound=FALSE;
for (m=0; m<3; m+=2)
bFound=(bFound ||
((strcmp(anm[m],hbang->b[l].AI)==0) &&
(strcmp(anm[2-m],hbang->b[l].AK)==0)));
if (bFound) {
set_p_string(&(ang[nang]),hbang->b[l].s);
}
}
}
} while (res < maxres);
}
nang++;
}
/* Generate every dihedral, 1-4 exclusion and 1-4 interaction
only once */
if (j1 < k1) {
for(l=0; (l<nnb->nrexcl[k1][1]); l++) {
/* For all first neighbours of k1 */
l1=nnb->a[k1][1][l];
if ((l1 != i) && (l1 != j1)) {
if (ndih == maxdih) {
maxdih += ninc;
srenew(dih,maxdih);
}
dih[ndih].AI=i;
dih[ndih].AJ=j1;
dih[ndih].AK=k1;
dih[ndih].AL=l1;
for (m=0; m<MAXFORCEPARAM; m++)
dih[ndih].c[m]=NOTSET;
set_p_string(&(dih[ndih]),"");
nFound = 0;
if (hb) {
minres = atoms->atom[dih[ndih].a[0]].resind;
maxres = minres;
for(m=1; m<4; m++) {
minres = min(minres,atoms->atom[dih[ndih].a[m]].resind);
maxres = max(maxres,atoms->atom[dih[ndih].a[m]].resind);
}
res = 2*minres-maxres;
do {
res += maxres-minres;
get_atomnames_min(4,anm,res,atoms,dih[ndih].a);
hbdih=&hb[res].rb[ebtsPDIHS];
for(n=0; (n<hbdih->nb); n++) {
bFound=FALSE;
for (m=0; m<2; m++)
bFound=(bFound ||
((strcmp(anm[3*m], hbdih->b[n].AI)==0) &&
(strcmp(anm[1+m], hbdih->b[n].AJ)==0) &&
(strcmp(anm[2-m], hbdih->b[n].AK)==0) &&
(strcmp(anm[3-3*m],hbdih->b[n].AL)==0)));
if (bFound) {
set_p_string(&dih[ndih],hbdih->b[n].s);
/* Set the last parameter to be able to see
if the dihedral was in the rtp list.
*/
dih[ndih].c[MAXFORCEPARAM-1] = 0;
nFound++;
ndih++;
/* Set the next direct in case the rtp contains
multiple entries for this dihedral.
*/
if (ndih == maxdih) {
maxdih += ninc;
srenew(dih,maxdih);
}
dih[ndih].AI=i;
dih[ndih].AJ=j1;
dih[ndih].AK=k1;
dih[ndih].AL=l1;
for (m=0; m<MAXFORCEPARAM; m++)
dih[ndih].c[m]=NOTSET;
}
}
} while (res < maxres);
}
if (nFound == 0) {
if (ndih == maxdih) {
maxdih += ninc;
srenew(dih,maxdih);
}
dih[ndih].AI=i;
dih[ndih].AJ=j1;
dih[ndih].AK=k1;
dih[ndih].AL=l1;
for (m=0; m<MAXFORCEPARAM; m++)
dih[ndih].c[m]=NOTSET;
set_p_string(&(dih[ndih]),"");
ndih++;
}
nbd=nb_dist(nnb,i,l1);
if (debug)
fprintf(debug,"Distance (%d-%d) = %d\n",i+1,l1+1,nbd);
if (nbd == 3) {
i1 = min(i,l1);
i2 = max(i,l1);
bExcl = FALSE;
for(m=0; m<excls[i1].nr; m++)
bExcl = bExcl || excls[i1].e[m]==i2;
if (!bExcl) {
if (bH14 || !(is_hydro(atoms,i1) && is_hydro(atoms,i2))) {
if (npai == maxpai) {
maxpai += ninc;
srenew(pai,maxpai);
}
pai[npai].AI=i1;
pai[npai].AJ=i2;
pai[npai].C0=NOTSET;
pai[npai].C1=NOTSET;
set_p_string(&(pai[npai]),"");
npai++;
}
}
}
}
}
}
}
}
}
/* Sort angles with respect to j-i-k (middle atom first) */
if (nang > 1)
qsort(ang,nang,(size_t)sizeof(ang[0]),acomp);
/* Sort dihedrals with respect to j-k-i-l (middle atoms first) */
if (ndih > 1)
qsort(dih,ndih,(size_t)sizeof(dih[0]),dcomp);
/* Sort the pairs */
if (npai > 1)
qsort(pai,npai,(size_t)sizeof(pai[0]),pcomp);
if (npai > 0) {
/* Remove doubles, could occur in 6-rings, such as phenyls,
maybe one does not want this when fudgeQQ < 1.
*/
fprintf(stderr,"Before cleaning: %d pairs\n",npai);
rm2par(pai,&npai,preq);
}
/* Get the impropers from the database */
nidih = get_impropers(atoms,hb,&idih,bMissing);
/* Sort the impropers */
sort_id(nidih,idih);
if (ndih > 0) {
/* Remove dihedrals which are impropers
and when bAlldih is not set remove multiple dihedrals over one bond.
*/
fprintf(stderr,"Before cleaning: %d dihedrals\n",ndih);
clean_dih(dih,&ndih,idih,nidih,atoms,bAlldih,bRemoveDih);
}
/* Now we have unique lists of angles and dihedrals
* Copy them into the destination struct
*/
cppar(ang, nang, plist,F_ANGLES);
cppar(dih, ndih, plist,F_PDIHS);
cppar(idih,nidih,plist,F_IDIHS);
cppar(pai, npai, plist,F_LJ14);
/* Remove all exclusions which are within nrexcl */
clean_excls(nnb,nrexcl,excls);
sfree(ang);
sfree(dih);
sfree(idih);
sfree(pai);
}
/* Generate pairs, angles and dihedrals from .rtp settings */
void gen_pad(t_nextnb *nnb, t_atoms *atoms, t_restp rtp[],
t_params plist[], t_excls excls[], t_hackblock hb[],
gmx_bool bAllowMissing)
{
t_param *ang, *dih, *pai, *improper;
t_rbondeds *hbang, *hbdih;
char **anm;
const char *p;
int res, minres, maxres;
int i, j, j1, k, k1, l, l1, m, n, i1, i2;
int ninc, maxang, maxdih, maxpai;
int nang, ndih, npai, nimproper, nbd;
int nFound;
gmx_bool bFound, bExcl;
/* These are the angles, dihedrals and pairs that we generate
* from the bonds. The ones that are already there from the rtp file
* will be retained.
*/
nang = 0;
npai = 0;
ndih = 0;
ninc = 500;
maxang = maxdih = maxpai = ninc;
snew(ang, maxang);
snew(dih, maxdih);
snew(pai, maxpai);
snew(anm, 4);
for (i = 0; i < 4; i++)
{
snew(anm[i], 12);
}
if (hb)
{
gen_excls(atoms, excls, hb, bAllowMissing);
/* mark all entries as not matched yet */
for (i = 0; i < atoms->nres; i++)
{
for (j = 0; j < ebtsNR; j++)
{
for (k = 0; k < hb[i].rb[j].nb; k++)
{
hb[i].rb[j].b[k].match = FALSE;
}
}
}
}
/* Extract all i-j-k-l neighbours from nnb struct to generate all
* angles and dihedrals. */
for (i = 0; (i < nnb->nr); i++)
{
/* For all particles */
for (j = 0; (j < nnb->nrexcl[i][1]); j++)
{
/* For all first neighbours */
j1 = nnb->a[i][1][j];
for (k = 0; (k < nnb->nrexcl[j1][1]); k++)
{
/* For all first neighbours of j1 */
k1 = nnb->a[j1][1][k];
if (k1 != i)
{
/* Generate every angle only once */
if (i < k1)
{
if (nang == maxang)
{
maxang += ninc;
srenew(ang, maxang);
}
ang[nang].ai() = i;
ang[nang].aj() = j1;
ang[nang].ak() = k1;
ang[nang].c0() = NOTSET;
ang[nang].c1() = NOTSET;
set_p_string(&(ang[nang]), "");
if (hb)
{
minres = atoms->atom[ang[nang].a[0]].resind;
maxres = minres;
for (m = 1; m < 3; m++)
{
minres = std::min(minres, atoms->atom[ang[nang].a[m]].resind);
maxres = std::max(maxres, atoms->atom[ang[nang].a[m]].resind);
}
res = 2*minres-maxres;
do
{
res += maxres-minres;
get_atomnames_min(3, anm, res, atoms, ang[nang].a);
hbang = &hb[res].rb[ebtsANGLES];
for (l = 0; (l < hbang->nb); l++)
{
if (strcmp(anm[1], hbang->b[l].aj()) == 0)
{
bFound = FALSE;
for (m = 0; m < 3; m += 2)
{
bFound = (bFound ||
((strcmp(anm[m], hbang->b[l].ai()) == 0) &&
(strcmp(anm[2-m], hbang->b[l].ak()) == 0)));
}
if (bFound)
{
set_p_string(&(ang[nang]), hbang->b[l].s);
/* Mark that we found a match for this entry */
hbang->b[l].match = TRUE;
}
}
}
}
while (res < maxres);
}
nang++;
}
/* Generate every dihedral, 1-4 exclusion and 1-4 interaction
only once */
if (j1 < k1)
{
for (l = 0; (l < nnb->nrexcl[k1][1]); l++)
{
/* For all first neighbours of k1 */
l1 = nnb->a[k1][1][l];
if ((l1 != i) && (l1 != j1))
{
if (ndih == maxdih)
{
maxdih += ninc;
srenew(dih, maxdih);
}
dih[ndih].ai() = i;
dih[ndih].aj() = j1;
dih[ndih].ak() = k1;
dih[ndih].al() = l1;
for (m = 0; m < MAXFORCEPARAM; m++)
{
dih[ndih].c[m] = NOTSET;
}
set_p_string(&(dih[ndih]), "");
nFound = 0;
if (hb)
{
minres = atoms->atom[dih[ndih].a[0]].resind;
maxres = minres;
for (m = 1; m < 4; m++)
{
minres = std::min(minres, atoms->atom[dih[ndih].a[m]].resind);
maxres = std::max(maxres, atoms->atom[dih[ndih].a[m]].resind);
}
res = 2*minres-maxres;
do
{
res += maxres-minres;
get_atomnames_min(4, anm, res, atoms, dih[ndih].a);
hbdih = &hb[res].rb[ebtsPDIHS];
for (n = 0; (n < hbdih->nb); n++)
{
bFound = FALSE;
for (m = 0; m < 2; m++)
{
bFound = (bFound ||
((strcmp(anm[3*m], hbdih->b[n].ai()) == 0) &&
(strcmp(anm[1+m], hbdih->b[n].aj()) == 0) &&
(strcmp(anm[2-m], hbdih->b[n].ak()) == 0) &&
(strcmp(anm[3-3*m], hbdih->b[n].al()) == 0)));
}
if (bFound)
{
set_p_string(&dih[ndih], hbdih->b[n].s);
/* Mark that we found a match for this entry */
hbdih->b[n].match = TRUE;
/* Set the last parameter to be able to see
if the dihedral was in the rtp list.
*/
dih[ndih].c[MAXFORCEPARAM-1] = DIHEDRAL_WAS_SET_IN_RTP;
nFound++;
ndih++;
/* Set the next direct in case the rtp contains
multiple entries for this dihedral.
*/
if (ndih == maxdih)
{
maxdih += ninc;
srenew(dih, maxdih);
}
dih[ndih].ai() = i;
dih[ndih].aj() = j1;
dih[ndih].ak() = k1;
dih[ndih].al() = l1;
for (m = 0; m < MAXFORCEPARAM; m++)
{
dih[ndih].c[m] = NOTSET;
}
}
}
}
while (res < maxres);
}
if (nFound == 0)
{
if (ndih == maxdih)
{
maxdih += ninc;
srenew(dih, maxdih);
}
dih[ndih].ai() = i;
dih[ndih].aj() = j1;
dih[ndih].ak() = k1;
dih[ndih].al() = l1;
for (m = 0; m < MAXFORCEPARAM; m++)
{
dih[ndih].c[m] = NOTSET;
}
set_p_string(&(dih[ndih]), "");
ndih++;
}
nbd = nb_dist(nnb, i, l1);
if (debug)
{
fprintf(debug, "Distance (%d-%d) = %d\n", i+1, l1+1, nbd);
}
if (nbd == 3)
{
i1 = std::min(i, l1);
i2 = std::max(i, l1);
bExcl = FALSE;
for (m = 0; m < excls[i1].nr; m++)
{
bExcl = bExcl || excls[i1].e[m] == i2;
}
if (!bExcl)
{
if (rtp[0].bGenerateHH14Interactions ||
!(is_hydro(atoms, i1) && is_hydro(atoms, i2)))
{
if (npai == maxpai)
{
maxpai += ninc;
srenew(pai, maxpai);
}
pai[npai].ai() = i1;
pai[npai].aj() = i2;
pai[npai].c0() = NOTSET;
pai[npai].c1() = NOTSET;
set_p_string(&(pai[npai]), "");
npai++;
}
}
}
}
}
}
}
}
}
}
if (hb)
{
/* The above approach is great in that we double-check that e.g. an angle
* really corresponds to three atoms connected by bonds, but this is not
* generally true. Go through the angle and dihedral hackblocks to add
* entries that we have not yet marked as matched when going through bonds.
*/
for (i = 0; i < atoms->nres; i++)
{
/* Add remaining angles from hackblock */
hbang = &hb[i].rb[ebtsANGLES];
for (j = 0; j < hbang->nb; j++)
{
if (hbang->b[j].match == TRUE)
{
/* We already used this entry, continue to the next */
continue;
}
/* Hm - entry not used, let's see if we can find all atoms */
if (nang == maxang)
{
maxang += ninc;
srenew(ang, maxang);
}
bFound = TRUE;
for (k = 0; k < 3 && bFound; k++)
{
p = hbang->b[j].a[k];
res = i;
if (p[0] == '-')
{
p++;
res--;
}
else if (p[0] == '+')
{
p++;
res++;
}
ang[nang].a[k] = search_res_atom(p, res, atoms, "angle", TRUE);
bFound = (ang[nang].a[k] != NO_ATID);
}
ang[nang].c0() = NOTSET;
ang[nang].c1() = NOTSET;
if (bFound)
{
set_p_string(&(ang[nang]), hbang->b[j].s);
hbang->b[j].match = TRUE;
/* Incrementing nang means we save this angle */
nang++;
}
}
/* Add remaining dihedrals from hackblock */
hbdih = &hb[i].rb[ebtsPDIHS];
for (j = 0; j < hbdih->nb; j++)
{
if (hbdih->b[j].match == TRUE)
{
/* We already used this entry, continue to the next */
continue;
}
/* Hm - entry not used, let's see if we can find all atoms */
if (ndih == maxdih)
{
maxdih += ninc;
srenew(dih, maxdih);
}
bFound = TRUE;
for (k = 0; k < 4 && bFound; k++)
{
p = hbdih->b[j].a[k];
res = i;
if (p[0] == '-')
{
p++;
res--;
}
else if (p[0] == '+')
{
p++;
res++;
}
dih[ndih].a[k] = search_res_atom(p, res, atoms, "dihedral", TRUE);
bFound = (dih[ndih].a[k] != NO_ATID);
}
for (m = 0; m < MAXFORCEPARAM; m++)
{
dih[ndih].c[m] = NOTSET;
}
if (bFound)
{
set_p_string(&(dih[ndih]), hbdih->b[j].s);
hbdih->b[j].match = TRUE;
/* Incrementing ndih means we save this dihedral */
ndih++;
}
}
}
}
/* Sort angles with respect to j-i-k (middle atom first) */
if (nang > 1)
{
qsort(ang, nang, (size_t)sizeof(ang[0]), acomp);
}
/* Sort dihedrals with respect to j-k-i-l (middle atoms first) */
if (ndih > 1)
{
qsort(dih, ndih, (size_t)sizeof(dih[0]), dcomp);
}
/* Sort the pairs */
if (npai > 1)
{
qsort(pai, npai, (size_t)sizeof(pai[0]), pcomp);
}
if (npai > 0)
{
/* Remove doubles, could occur in 6-rings, such as phenyls,
maybe one does not want this when fudgeQQ < 1.
*/
fprintf(stderr, "Before cleaning: %d pairs\n", npai);
rm2par(pai, &npai, preq);
}
/* Get the impropers from the database */
nimproper = get_impropers(atoms, hb, &improper, bAllowMissing);
/* Sort the impropers */
sort_id(nimproper, improper);
if (ndih > 0)
{
fprintf(stderr, "Before cleaning: %d dihedrals\n", ndih);
clean_dih(dih, &ndih, improper, nimproper, atoms,
rtp[0].bKeepAllGeneratedDihedrals,
rtp[0].bRemoveDihedralIfWithImproper);
}
/* Now we have unique lists of angles and dihedrals
* Copy them into the destination struct
*/
cppar(ang, nang, plist, F_ANGLES);
cppar(dih, ndih, plist, F_PDIHS);
cppar(improper, nimproper, plist, F_IDIHS);
cppar(pai, npai, plist, F_LJ14);
/* Remove all exclusions which are within nrexcl */
clean_excls(nnb, rtp[0].nrexcl, excls);
sfree(ang);
sfree(dih);
sfree(improper);
sfree(pai);
}