diff --git a/src/privateer/cpp/privateer-bind.cpp b/src/privateer/cpp/privateer-bind.cpp index bf2bde44..2da8699e 100644 --- a/src/privateer/cpp/privateer-bind.cpp +++ b/src/privateer/cpp/privateer-bind.cpp @@ -50,14 +50,19 @@ clipper::MiniMol read_molecule(const std::string &file, const std::string &name) } ::gemmi::Structure structure = ::gemmi::read_structure_from_char_array(c_data, size, name); std::cout << "[Privateer] Successfully read structure" << std::endl; + + if (structure.spacegroup_hm == "") { + std::cout << "[Privateer] This structure has no spacegroup specified, setting to P1." << std::endl; + structure.spacegroup_hm = "P 1"; + } + clipper::GEMMIFile gemmi_file; clipper::GemmiStructure *gemmi_structure = &gemmi_file; gemmi_structure->structure_ = structure; clipper::MiniMol mol; gemmi_file.import_minimol(mol); - clipper::Cell cell = mol.cell(); - std::cout << cell.format() << std::endl; + clipper::Cell cell = mol.cell(); if (cell.a() == 1.0 && cell.b() == 1.0 && cell.c() == 1.0 ) { std::cout << "[Privateer] This cell is 1A, inflating the cell but this will lose crystal contact information" << std::endl; mol.init ( clipper::Spacegroup::p1(), clipper::Cell(clipper::Cell_descr ( 300, 300, 300, 90, 90, 90 )) ); diff --git a/webapp/src/modals/Citations/Citations.tsx b/webapp/src/modals/Citations/Citations.tsx index 883e4375..f916eb0e 100644 --- a/webapp/src/modals/Citations/Citations.tsx +++ b/webapp/src/modals/Citations/Citations.tsx @@ -76,10 +76,13 @@ export default function CitationModal(props: { - {/*