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#include <clipper/clipper.h>
#include <clipper/clipper-minimol.h>
#include "xmap.cpp"
class IntEntry
{
public:
IntEntry( const int& key ) : key_(key), str(key) {}
bool matches( const int& key ) { return key == key_; }
clipper::String format() const { return str; }
clipper::String value() const { return str; }
private:
int key_;
clipper::String str;
};
clipper::ObjectCache<IntEntry> ocie;
int main()
{
ocie.set_mode(clipper::ObjectCache<IntEntry>::NORMAL);
clipper::data::SGcache.set_mode(clipper::ObjectCache<clipper::Spgr_cacheobj>::NORMAL);
// test object cache
int k1(1);
int k2(2);
int k3(3);
{
clipper::ObjectCache<IntEntry>::Reference ie1 = ocie.cache(k1);
clipper::ObjectCache<IntEntry>::Reference ie2 = ocie.cache(k2);
clipper::ObjectCache<IntEntry>::Reference ie3 = ocie.cache(k1);
clipper::ObjectCache<IntEntry>::Reference ie4 = ie3;
clipper::ObjectCache<IntEntry>::Reference ie5(ie3);
ocie.debug();
ie1 = ie2;
ocie.debug();
}
ocie.debug();
clipper::ObjectCache<IntEntry>::Reference ie1 = ocie.cache(k3);
ocie.debug();
std::cout << "----------------------------------------\n";
const char* hallsymbols[] = {
// the 530 tabulated settings
"P 1", "-P 1", "P 2y", "P 2ac 2ac", "P 2ac 2ab",
"C 2c 2", "P 4c", "P 4n 2 -1n", "P 31", "-R 3", "-F 4vw 2vw 3" };
clipper::data::SGcache.debug();
clipper::Spacegroup sg3;
clipper::Spacegroup sg4( clipper::Spacegroup::P1 );
clipper::Spacegroup sg5( clipper::Spgr_descr( 19 ) );
clipper::Spacegroup sg6( sg4 );
clipper::Spacegroup sg7 = sg4;
std::cout << "100 = " << sg3.is_null() << sg4.is_null() << sg5.is_null() << "\n";
clipper::data::SGcache.debug();
sg7 = sg3;
std::cout << "100 = " << sg7.is_null() << sg4.is_null() << sg5.is_null() << "\n";
clipper::data::SGcache.debug();
for ( int s = 0; s < sizeof(hallsymbols)/sizeof(hallsymbols[0]); s++ ) {
// get spacegroup
clipper::String symbol = hallsymbols[s];
clipper::Spacegroup sg( clipper::Spgr_descr( symbol, clipper::Spgr_descr::Hall ) );
clipper::Spacegroup sg2( clipper::Spgr_descr( symbol, clipper::Spgr_descr::Hall ) );
int errors = 0;
for ( int i = 0; i < sg.num_symops(); i++ )
if ( !sg.symop(i).equals( sg2.symop(i), 1.0e-6 ) ) errors++;
std::cout << (errors==0?"OK ":"Error ") << sg.num_symops() << "\t" << sg.generator_ops().size() << "\t" << (sg.symbol_hm()+" ").substr(0,12) << "\t: " << (sg.symbol_hall()+" ").substr(0,12) << "\t" << sg.num_primops() << "\t" << errors << "\n";
clipper::data::SGcache.debug();
}
clipper::data::SGcache.debug();
std::cout << "----------------------------------------\n";
clipper::ftype x0 = 10.0;
for ( clipper::ftype x = x0; x < x0+2.0; x += 0.1 ) {
clipper::Cell c1( clipper::Cell_descr( x0, x0, x0 ) );
clipper::Cell c2( clipper::Cell_descr( x, x0, x0 ) );
//clipper::Cell c3( clipper::Cell_descr( x, x, x ) );
clipper::Cell c3( clipper::Cell_descr( x0, x0, x0, 90.0*x/x0 ) );
std::cout << x << "\t" << c1.equals(c2) << c1.equals(c3) << c2.equals(c3) << "\n";
}
std::cout << "----------------------------------------\n";
clipper::Cell cellc( clipper::Cell_descr( 37, 37, 37 ) );
clipper::Cell cellha( clipper::Cell_descr( 37, 37, 37, 120, 90, 90 ) );
clipper::Cell cellhb( clipper::Cell_descr( 37, 37, 37, 90, 120, 90 ) );
clipper::Cell cellhc( clipper::Cell_descr( 37, 37, 37, 90, 90, 120 ) );
clipper::Cell cellha1( clipper::Cell_descr( 37, 37, 37, 60, 90, 90 ) );
clipper::Cell cellhb1( clipper::Cell_descr( 37, 37, 37, 90, 60, 90 ) );
clipper::Cell cellhc1( clipper::Cell_descr( 37, 37, 37, 90, 90, 60 ) );
clipper::Cell cell;
for ( int s = 0; s < sizeof(hallsymbols)/sizeof(hallsymbols[0])-1; s++ ) {
// get spacegroup
clipper::String symbol = hallsymbols[s];
clipper::Spacegroup sg( clipper::Spgr_descr( symbol, clipper::Spgr_descr::Hall ) );
std::cout << "SG " << sg.symbol_hm() << "\n";
// identify trigonal/hexagonal groups
cell = cellc;
for ( int sym = 1; sym < sg.num_symops(); sym++ ) {
if ( ( sg.symop(sym).rot()(1,1) * sg.symop(sym).rot()(1,2) == -1 ) ||
( sg.symop(sym).rot()(2,1) * sg.symop(sym).rot()(2,2) == -1 ) )
cell = cellha;
if ( ( sg.symop(sym).rot()(0,0) * sg.symop(sym).rot()(0,2) == -1 ) ||
( sg.symop(sym).rot()(2,0) * sg.symop(sym).rot()(2,2) == -1 ) )
cell = cellhb;
if ( ( sg.symop(sym).rot()(0,0) * sg.symop(sym).rot()(0,1) == -1 ) ||
( sg.symop(sym).rot()(1,0) * sg.symop(sym).rot()(1,1) == -1 ) )
cell = cellhc;
if ( ( sg.symop(sym).rot()(1,1) * sg.symop(sym).rot()(1,2) == 1 ) ||
( sg.symop(sym).rot()(2,1) * sg.symop(sym).rot()(2,2) == 1 ) )
cell = cellha1;
if ( ( sg.symop(sym).rot()(0,0) * sg.symop(sym).rot()(0,2) == 1 ) ||
( sg.symop(sym).rot()(2,0) * sg.symop(sym).rot()(2,2) == 1 ) )
cell = cellhb1;
if ( ( sg.symop(sym).rot()(0,0) * sg.symop(sym).rot()(0,1) == 1 ) ||
( sg.symop(sym).rot()(1,0) * sg.symop(sym).rot()(1,1) == 1 ) )
cell = cellhc1;
}
// now test map
clipper::Grid_sampling grid(6,6,6);
clipper::Xmap<float> mymap( sg, cell, grid );
for ( clipper::Xmap<float>::Map_reference_index it = mymap.first(); !it.last(); it.next() ) {
clipper::Coord_grid g = it.coord().unit(grid);
mymap[it] = g.w()+10*(g.v()+10*g.u());
}
clipper::Coord_grid x;
for ( x.u() = 0; x.u() < grid.nu(); x.u()++ ) {
std::cout << x.u() << "\n";
for ( x.v() = 0; x.v() < grid.nv(); x.v()++ ) {
std::cout.width(3); std::cout << x.v() << " ";
for ( x.w() = 0; x.w() < grid.nw(); x.w()++ ) {
std::cout.width(4); std::cout << mymap.get_data( x );
}
std::cout << "\n";
}
}
}
//new clipper::MiniMol( clipper::Spacegroup(clipper::Spgr_descr(19)), clipper::Cell(clipper::Cell_descr(100,100,100)) );
}
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