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#include <assert.h>
#include <iostream>
#include <gemmi/symmetry.hpp>
int main() {
// operators
gemmi::Op op = gemmi::parse_triplet("-y,x-y,z"); // one operation from P 3
assert(op * op == gemmi::parse_triplet("-x+y,-x,z")); // and the other one
assert(op * op == op.inverse());
// iteration over all tabulated settings
for (const gemmi::SpaceGroup& sg : gemmi::spacegroup_tables::main)
std::cout << sg.number << ' ' << sg.xhm() << " " << sg.hall << '\n';
// selecting a space group
const gemmi::SpaceGroup* c2 = gemmi::find_spacegroup_by_number(5);
assert(c2->xhm() == "C 1 2 1");
assert(c2->ccp4 == 5);
const gemmi::SpaceGroup* i2 = gemmi::find_spacegroup_by_name("I2");
assert(i2->number == 5);
assert(i2->ccp4 == 4005);
assert(i2->xhm() == "I 1 2 1");
gemmi::GroupOps ops = i2->operations();
for (gemmi::Op operation : ops)
std::cout << " " << operation.triplet();
// output: x,y,z -x,y,-z x+1/2,y+1/2,z+1/2 -x+1/2,y+1/2,-z+1/2
ops.change_basis_forward(gemmi::parse_triplet("x,y,x+z"));
assert(gemmi::find_spacegroup_by_ops(ops) == c2);
assert(gemmi::find_spacegroup_by_name("C m m e") == // new name with 'e'
gemmi::find_spacegroup_by_name("C m m a"));
}
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