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: { - {/*
*/} - {/*

If you have used the Privateer Database, please cite:

*/} - {/* Dialpuri, J. S., Bagdonas, H., Schofield, L. C., Pham, P. T., Holland, L., Bond, P. S., Sánchez Rodríguez, F., McNicholas, S. J. & Agirre, J. (2024). Online carbohydrate 3D structure validation with the Privateer web app. Acta Cryst. F80. https://doi.org/10.1107/S2053230X24000359 */} - {/*
*/} +
+

If you have used the Privateer Database, please cite:

+ + Dialpuri, J. S.; Bagdonas, H.; Schofield, L. C.; Pham, P. T.; Holland, L.; Agirre, J. Beilstein J. Org. Chem. 2024, 20, 931–939. +

https://doi.org/10.3762/bjoc.20.83

+
+

diff --git a/webapp/src/wasm/privateer.wasm b/webapp/src/wasm/privateer.wasm index da668967..d635e10a 100755 Binary files a/webapp/src/wasm/privateer.wasm and b/webapp/src/wasm/privateer.wasm differ