Commit f8da8360 by Maarten L. Hekkelman

write twin info in pdb format

parent fb2ad7b7
...@@ -1406,10 +1406,24 @@ void WriteRemark3Refmac(std::ostream &pdbFile, const datablock &db) ...@@ -1406,10 +1406,24 @@ void WriteRemark3Refmac(std::ostream &pdbFile, const datablock &db)
} }
} }
// TODO: add twin information pdbFile << RM3("") << std::endl
<< RM3(" TWIN DETAILS") << std::endl;
auto &twins = db["pdbx_reflns_twin"];
if (twins.empty())
pdbFile << RM3(" NUMBER OF TWIN DOMAINS : NULL") << std::endl;
else
{
pdbFile << RM3(" NUMBER OF TWIN DOMAINS : ") << twins.size() << std::endl;
// { R"(TWIN DETAILS)", "", {} }, int nr = 1;
// { R"(NUMBER OF TWIN DOMAINS)", "", {} }, for (auto twin : twins)
{
pdbFile << RM3(" TWIN DOMAIN : ") << nr++ << std::endl
<< RM3(" TWIN OPERATOR : ") << Fs(twin, "operator") << std::endl
<< RM3(" TWIN FRACTION : ") << SEP("", -6, 3) << Ff(twin, "fraction") << std::endl;
}
}
auto &tls = db["pdbx_refine_tls"]; auto &tls = db["pdbx_refine_tls"];
......
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