int is_donacc(int i, int j)
{
int debug=0;
if (!nnbflg)
{
if (atom[i].aacode<TOTNAA && donors[atom[i].aacode][atom[i].atmtyp] == 0)
return(0); /*atom i is not recognized donor from a recognized residue*/
if (debug==2)
printf("First atom is a donor\n");
if (atom[j].aacode<TOTNAA && accepts[atom[j].aacode][atom[j].atmtyp] == 0)
return(0); /*atom j is not recognized acceptor from a recognized residue*/
if (debug==2)
printf("Second atom is an acceptor\n");
if ( atom[i].ssflg )
return(0); /* one or the other atom is in an S-S bridge */
/* adjusted by IM to 'the donor is in a disulphide bridge' */
if (debug==2)
printf("Not a ss bridge\n");
}
if (alreadybonded(i,j))
return(0);
/* atoms i and j are bonded */
if (debug==2)
printf("Not already bonded\n");
if (bondedwithin(i,j,numcovbonds))/* was (nearlybonded(i,j)) */
return(0); /* atoms i and j are 1-3 or 1-4 */
/* adjusted by IM to be only 1-3 thrown out */
if (debug==2)
printf("pair not already bonded or nearly bonded\n");
if (!nnbflg)
{
if (atom[i].aacode == TOTNAA) /* atom i is from ligand/solvent */
{
if ( atom[i].atmnam[1] == 'N' ||
(atom[i].atmnam[1] == 'O' && iswater(atom[i].resnam)))
{
/* this ligand atom is potential donor */
}
else
return(0); /* atom i not a donor, so next k */
}
if (atom[j].aacode == TOTNAA && atom[j].atmnam[1] != 'O')
return(0); /* ignore ligand atoms as acceptors if they
are not oxygen */
}
return(1);
}
static bool has_water(u16 x, u16 y)
{
Core::StaticList vec;
vec.clear();
Core::readstatics(vec, x, y);
for (const auto& rec : vec)
{
if (iswater(rec.graphic))
return true;
}
return false;
}
void readwater()
{
USTRUCT_IDX idxrec;
fseek( sidxfile, 0, SEEK_SET );
for ( int xblock = 0; xblock < 6144 / 8; ++xblock )
{
INFO_PRINT << xblock << "..";
for ( int yblock = 0; yblock < 4096 / 8; ++yblock )
{
if ( fread( &idxrec, sizeof idxrec, 1, sidxfile ) != 1 )
throw std::runtime_error( "readwater: fread(idxrec) failed." );
int xbase = xblock * 8;
int ybase = yblock * 8;
if ( idxrec.length != 0xFFffFFffLu )
{
fseek( statfile, idxrec.offset, SEEK_SET );
for ( idxrec.length /= 7; idxrec.length > 0; --idxrec.length )
{
USTRUCT_STATIC srec;
if ( fread( &srec, sizeof srec, 1, statfile ) != 1 )
throw std::runtime_error( "readwater: fread(srec) failed." );
if ( srec.z == -5 && iswater( srec.graphic ) )
{
int x = xbase + srec.x_offset;
int y = ybase + srec.y_offset;
unsigned int xy = x << 16 | y;
water.insert( xy );
}
}
}
}
}
}
