STATUS DdmTestChaosFile::StartTest(void *context)
{
ChaosFile cf0(tcf_names[0]);
if (cf0.IsValid())
{
printf("Persistence check OK!\n");
return OK;
}
TestCreation();
TestClose();
TestOpen();
for (int i=0; i < 30; ++i)
{
if (i != 4)
{
printf("Closing #%d...", i);
if (OK == cf[i]->Close())
printf("Sucess!\n");
else
printf("Failed!\n");
}
}
TestReadWrite();
return OK;
}
struct coord *
place_at_distance (struct frame *f0, coord_f cf0,
struct frame *f1, coord_f cf1,
int d, enum dir dir, struct coord *c)
{
struct coord c0; cf0 (f0, &c0);
struct coord c1; cf1 (f1, &c1);
struct coord tl; _tl (f1, &tl);
*c = c1;
coord2room (&c0, c1.room, &c0);
c->x = (c0.x - c1.x) + ((dir == RIGHT) ? d : -d) + tl.x;
return c;
}
static SkColorFilter* make_compose_cf() {
SkAutoTUnref<SkColorFilter> cf0(make_mode_cf());
SkAutoTUnref<SkColorFilter> cf1(make_mx_cf());
return SkColorFilter::CreateComposeFilter(cf0, cf1);
}
bool NucleicAcidTools::symm_match( clipper::MiniMol& molwrk, const clipper::MiniMol& molref )
{
clipper::Spacegroup spg1 = clipper::Spacegroup(clipper::Spacegroup::P1);
clipper::Spacegroup spgr = molwrk.spacegroup();
clipper::Cell cell = molwrk.cell();
// calculate extent of model
clipper::Atom_list atomr = molref.atom_list();
clipper::Range<clipper::ftype> urange, vrange, wrange;
clipper::Coord_frac cfr( 0.0, 0.0, 0.0 );
for ( int i = 0; i < atomr.size(); i++ ) {
clipper::Coord_frac cf = atomr[i].coord_orth().coord_frac( cell );
cfr += cf;
urange.include( cf.u() );
vrange.include( cf.v() );
wrange.include( cf.w() );
}
clipper::Coord_frac cf0( urange.min(), vrange.min(), wrange.min() );
clipper::Coord_frac cf1( urange.max(), vrange.max(), wrange.max() );
cfr = (1.0/double(atomr.size())) * cfr;
// calculate mask using wrk cell and ref atoms
clipper::Resolution reso( 5.0 );
clipper::Grid_sampling grid( spg1, cell, reso );
clipper::Grid_range grng( grid, cf0, cf1 );
grng.add_border(4);
clipper::NXmap<float> nxmap( cell, grid, grng ), nxflt( cell, grid, grng );
clipper::EDcalc_mask<float> maskcalc( 2.0 );
nxmap = 0.0;
maskcalc( nxmap, atomr );
MapFilterFn_g5 fn;
clipper::MapFilter_fft<float>
fltr( fn, 1.0, clipper::MapFilter_fft<float>::Relative );
fltr( nxflt, nxmap );
// now score each chain, symmetry and offset in turn
for ( int c = 0; c < molwrk.size(); c++ ) {
double bestscr = 0.0;
int bestsym = 0;
clipper::Coord_frac bestoff( 0.0, 0.0, 0.0 );
const clipper::Coord_frac cfh( 0.5, 0.5, 0.5 );
for ( int sym = 0; sym < spgr.num_symops(); sym++ ) {
clipper::Atom_list atomw = molwrk[c].atom_list();
clipper::RTop_orth rtop = spgr.symop(sym).rtop_orth( cell );
clipper::Coord_orth cow( 0.0, 0.0, 0.0 );
for ( int a = 0; a < atomw.size(); a++ ) {
atomw[a].transform( rtop );
cow += atomw[a].coord_orth();
}
if ( atomw.size() > 0 ) cow = (1.0/double(atomw.size())) * cow;
clipper::Coord_frac cfw = cow.coord_frac( cell );
clipper::Coord_frac cfwt = cfw.lattice_copy_near( cfr - cfh );
clipper::Coord_frac off0 = cfwt - cfw;
// try offsets
for ( double du = 0.0; du <= 1.01; du += 1.0 )
for ( double dv = 0.0; dv < 1.01; dv += 1.0 )
for ( double dw = 0.0; dw < 1.01; dw += 1.0 ) {
clipper::Coord_frac off( rint( off0.u() ) + du,
rint( off0.v() ) + dv,
rint( off0.w() ) + dw );
clipper::Coord_orth ofo = off.coord_orth( cell );
double scr = 0.0;
for ( int a = 0; a < atomw.size(); a++ ) {
clipper::Coord_orth coa = atomw[a].coord_orth() + ofo;
clipper::Coord_grid cga = nxflt.coord_map( coa ).coord_grid();
if ( nxflt.in_map( cga ) ) scr += nxflt.get_data( cga );
}
if ( scr > bestscr ) {
bestscr = scr;
bestsym = sym;
bestoff = off;
}
}
}
// now transform using the best operator
clipper::Coord_orth cot = bestoff.coord_orth( cell );
clipper::RTop_orth rtop = spgr.symop(bestsym).rtop_orth( cell );
rtop = clipper::RTop_orth( rtop.rot(), rtop.trn()+cot );
molwrk[c].transform( rtop );
}
return true;
}
/* Call functions through pointers and and check against expected results. */
void
test (void)
{
CHECK_VOID_RESULT (v0 (), 1.0);
CHECK_VOID_RESULT (v1 (1.0), 2.0);
CHECK_VOID_RESULT (v5 (5.0, 6.0), 12.0);
CHECK_VOID_RESULT (v9 (9.0, 10.0), 20.0);
CHECK_VOID_RESULT (v2 (2.0), 3.0);
CHECK_VOID_RESULT (v6 (6.0, 7.0), 14.0);
CHECK_VOID_RESULT (v10 (10.0, 11.0), 22.0);
CHECK_RESULT (f0 (), 1.0);
CHECK_RESULT (f1 (1.0), 2.0);
CHECK_RESULT (f5 (5.0, 6.0), 12.0);
CHECK_RESULT (f9 (9.0, 10.0), 20.0);
CHECK_RESULT (f2 (2.0), 3.0);
CHECK_RESULT (f6 (6.0, 7.0), 14.0);
CHECK_RESULT (f10 (10.0, 11.0), 22.0);
CHECK_RESULT (d0 (), 1.0);
CHECK_RESULT (d1 (1.0), 2.0);
CHECK_RESULT (d5 (5.0, 6.0), 12.0);
CHECK_RESULT (d9 (9.0, 10.0), 20.0);
CHECK_RESULT (d2 (2.0), 3.0);
CHECK_RESULT (d6 (6.0, 7.0), 14.0);
CHECK_RESULT (d10 (10.0, 11.0), 22.0);
CHECK_RESULT (cf0 (), 1.0 + 0.0i);
CHECK_RESULT (cf1 (1.0), 2.0 + 1.0i);
CHECK_RESULT (cf5 (5.0, 6.0), 12.0 + 5.0i);
CHECK_RESULT (cf9 (9.0, 10.0), 20.0 + 9.0i);
CHECK_RESULT (cf2 (2.0), 3.0 + 2.0i);
CHECK_RESULT (cf6 (6.0, 7.0), 14.0 + 6.0i);
CHECK_RESULT (cf10 (10.0, 11.0), 22.0 + 10.0i);
CHECK_RESULT (cd0 (), 1.0 + 0.0i);
CHECK_RESULT (cd1 (1.0), 2.0 + 1.0i);
CHECK_RESULT (cd5 (5.0, 6.0), 12.0 + 5.0i);
CHECK_RESULT (cd9 (9.0, 10.0), 20.0 + 9.0i);
CHECK_RESULT (cd2 (2.0), 3.0 + 2.0i);
CHECK_RESULT (cd6 (6.0, 7.0), 14.0 + 6.0i);
CHECK_RESULT (cd10 (10.0, 11.0), 22.0 + 10.0i);
CHECK_VOID_RESULT ((*pv0) (), 1.0);
CHECK_VOID_RESULT ((*pv1) (1.0), 2.0);
CHECK_VOID_RESULT ((*pv5) (5.0, 6.0), 12.0);
CHECK_VOID_RESULT ((*pv9) (9.0, 10.0), 20.0);
CHECK_VOID_RESULT ((*pv2) (2.0), 3.0);
CHECK_VOID_RESULT ((*pv6) (6.0, 7.0), 14.0);
CHECK_VOID_RESULT ((*pv10) (10.0, 11.0), 22.0);
CHECK_RESULT ((*pf0) (), 1.0);
CHECK_RESULT ((*pf1) (1.0), 2.0);
CHECK_RESULT ((*pf5) (5.0, 6.0), 12.0);
CHECK_RESULT ((*pf9) (9.0, 10.0), 20.0);
CHECK_RESULT ((*pf2) (2.0), 3.0);
CHECK_RESULT ((*pf6) (6.0, 7.0), 14.0);
CHECK_RESULT ((*pf10) (10.0, 11.0), 22.0);
CHECK_RESULT ((*pd0) (), 1.0);
CHECK_RESULT ((*pd1) (1.0), 2.0);
CHECK_RESULT ((*pd5) (5.0, 6.0), 12.0);
CHECK_RESULT ((*pd9) (9.0, 10.0), 20.0);
CHECK_RESULT ((*pd2) (2.0), 3.0);
CHECK_RESULT ((*pd6) (6.0, 7.0), 14.0);
CHECK_RESULT ((*pd10) (10.0, 11.0), 22.0);
CHECK_RESULT ((*pcf0) (), 1.0 + 0.0i);
CHECK_RESULT ((*pcf1) (1.0), 2.0 + 1.0i);
CHECK_RESULT ((*pcf5) (5.0, 6.0), 12.0 + 5.0i);
CHECK_RESULT ((*pcf9) (9.0, 10.0), 20.0 + 9.0i);
CHECK_RESULT ((*pcf2) (2.0), 3.0 + 2.0i);
CHECK_RESULT ((*pcf6) (6.0, 7.0), 14.0 + 6.0i);
CHECK_RESULT ((*pcf10) (10.0, 11.0), 22.0 + 10.0i);
CHECK_RESULT ((*pcd0) (), 1.0 + 0.0i);
CHECK_RESULT ((*pcd1) (1.0), 2.0 + 1.0i);
CHECK_RESULT ((*pcd5) (5.0, 6.0), 12.0 + 5.0i);
CHECK_RESULT ((*pcd9) (9.0, 10.0), 20.0 + 9.0i);
CHECK_RESULT ((*pcd2) (2.0), 3.0 + 2.0i);
CHECK_RESULT ((*pcd6) (6.0, 7.0), 14.0 + 6.0i);
CHECK_RESULT ((*pcd10) (10.0, 11.0), 22.0 + 10.0i);
}