static int splineisinside (Pedge_t *edges, int edgen, Ppoint_t *sps) {
double roots[4];
int rooti, rootn;
int ei;
Ppoint_t lps[2], ip;
double t, ta, tb, tc, td;
for (ei = 0; ei < edgen; ei++) {
lps[0] = edges[ei].a, lps[1] = edges[ei].b;
/* if ((rootn = splineintersectsline (sps, lps, roots)) == 4)
return 1; */
if ((rootn = splineintersectsline (sps, lps, roots)) == 4)
continue;
for (rooti = 0; rooti < rootn; rooti++) {
if (roots[rooti] < EPSILON2 || roots[rooti] > 1 - EPSILON2)
continue;
t = roots[rooti];
td = t * t * t;
tc = 3 * t * t * (1 - t);
tb = 3 * t * (1 - t) * (1 - t);
ta = (1 - t) * (1 - t) * (1 - t);
ip.x = ta * sps[0].x + tb * sps[1].x +
tc * sps[2].x + td * sps[3].x;
ip.y = ta * sps[0].y + tb * sps[1].y +
tc * sps[2].y + td * sps[3].y;
if (DISTSQ (ip, lps[0]) < EPSILON1 ||
DISTSQ (ip, lps[1]) < EPSILON1)
continue;
return 0;
}
}
return 1;
}
/*>BOOL ResidueContact(PDB *p_start, PDB *p_stop, PDB *q_start,
PDB *q_stop, REAL dist)
------------------------------------------------------------
Input: PDB *p_start Start of first residue
PDB *p_stop Record after end of first residue
PDB *q_start Start of second residue
PDB *q_stop Record after end of second residue
REAL dist Maximum distace to define contact
Returns: BOOL In contact?
See if a contact of <= dist Angstroms is made between atoms in the
residue bounded by pointers p_start/p_stop and sidechain atoms
bounded by q_start/q_stop
01.08.95 Original By: ACRM
30.01.09 Corrected initial self-contact check
*/
BOOL ResidueContact(PDB *p_start, PDB *p_stop, PDB *q_start, PDB *q_stop,
REAL dist)
{
PDB *p, *q;
/* Ignore contact with itself */
if(p_start==q_start) /* 30.01.09 Corrected from p and q */
return(FALSE);
/* Square the distance to save on doing square roots */
dist *= dist;
for(p=p_start; p!=p_stop; NEXT(p))
{
for(q=q_start; q!=q_stop; NEXT(q))
{
if(strncmp(q->atnam,"N ",4) &&
strncmp(q->atnam,"CA ",4) &&
strncmp(q->atnam,"C ",4) &&
strncmp(q->atnam,"O ",4))
{
if(DISTSQ(p,q) <= dist)
return(TRUE);
}
}
}
return(FALSE);
}
/*>BOOL blIsBonded(PDB *p, PDB *q, REAL tol)
-----------------------------------------
*//**
\param[in] *p First PDB atom
\param[in] *q Second PDB atom
\param[in] tol Telerance for separation between atoms
\return Bonded?
Test whether two atoms are bonded
- 19.02.15 Original By: ACRM
- 26.02.15 Added tol parameter. Changed to used squared distances
*/
BOOL blIsBonded(PDB *p, PDB *q, REAL tol)
{
REAL r1, r2, bondDist;
r1 = findCovalentRadius(p->element);
r2 = findCovalentRadius(q->element);
bondDist = (r1+r2+tol);
if(DISTSQ(p,q) <= bondDist*bondDist)
return(TRUE);
return(FALSE);
}
/*>int main(int argc, char **argv)
-------------------------------
*//**
- 27.07.12 Original By: ACRM
- 22.07.14 Renamed deprecated functions with bl prefix. By: CTP
- 07.11.14 Initialized closest
- 12.03.15 Changed to allow multi-character chain names
*/
int main(int argc, char **argv)
{
FILE *in = stdin,
*out = stdout;
char infile[MAXBUFF],
outfile[MAXBUFF];
PDB *pdb;
int natoms;
if(ParseCmdLine(argc, argv, infile, outfile))
{
if(blOpenStdFiles(infile, outfile, &in, &out))
{
if((pdb = blReadPDB(in,&natoms)) != NULL)
{
VEC3F cg;
PDB *p, *closest = NULL;
REAL bestDistSq = 99999.0,
dist;
blGetCofGPDB(pdb, &cg);
for(p=pdb; p!=NULL; NEXT(p))
{
if(!strncmp(p->atnam, "CA ",4))
{
dist = DISTSQ(p, (&cg));
if(dist < bestDistSq)
{
bestDistSq = dist;
closest = p;
}
}
}
fprintf(out, "%s%d%c\n",
closest->chain, closest->resnum, closest->insert[0]);
}
else
{
fprintf(stderr,"No atoms read from PDB file\n");
}
}
}
else
{
Usage();
}
return(0);
}
