libobjcryst/examples/testlib.cpp at main · diffpy/libobjcryst · GitHub

Repository navigation

History

// Test program for checking the installation of ObjCryst shared library.

// Compile and run this code using:

// c++ testlib.cpp -lObjCryst

// ./a.out

#include <iostream>

#include <sstream>

#include <ObjCryst/ObjCryst/Crystal.h>

#include <ObjCryst/ObjCryst/CIF.h>

int main(int argc, char* argv[])

{

using namespace ObjCryst;

// check simple crystal

Crystal fcc(3.523, 3.523, 3.523, M_PI*0.5, M_PI*0.5, M_PI*0.5, "F m -3 m");

// verify parsing of space group specification in COD4316154

const char* cod4316154_sg_segment =

"data_4316154\n"

"_space_group_IT_number 179\n"

"_symmetry_cell_setting hexagonal\n"

"_symmetry_space_group_name_Hall 'P 65 2 (0 0 1)'\n"

"_symmetry_space_group_name_H-M 'P 65 2 2'\n"

"_cell_length_a 11.6980(17)\n"

"_cell_length_b 11.6980(17)\n"

"_cell_length_c 48.265(10)\n"

"loop_\n"

"_atom_site_label\n"

"_atom_site_type_symbol\n"

"_atom_site_fract_x\n"

"_atom_site_fract_y\n"

"_atom_site_fract_z\n"

"Re1 Re 0.38627(5) 0.14503(5) 0.710514(10)\n"

;

std::istringstream in1(cod4316154_sg_segment);

CIF cif1(in1);

Crystal* crst1 = CreateCrystalFromCIF(cif1);

crst1->GetSpaceGroup().Print();

delete crst1;

std::cout << "Installation of ObjCryst shared library works!\n";

return 0;

}

libobjcryst/examples/testlib.cpp at main · diffpy/libobjcryst · GitHub

Repository navigation

Expand file tree

Breadcrumbs

testlib.cpp

Latest commit

History

Breadcrumbs

testlib.cpp

File metadata and controls