crd: write ncs matrices

project-gemmi · Apr 6, 2024 · 2e559d8 · 2e559d8
1 parent 8dadf35
commit 2e559d8
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Showing 3 changed files with 14 additions and 7 deletions.
diff --git a/include/gemmi/to_mmcif.hpp b/include/gemmi/to_mmcif.hpp
@@ -66,6 +66,7 @@ GEMMI_DLL cif::Block make_mmcif_headers(const Structure& st);
 GEMMI_DLL void add_minimal_mmcif_data(const Structure& st, cif::Block& block);
 
 // temporarily we use it in crd.cpp
+GEMMI_DLL void write_ncs_oper(const Structure& st, cif::Block& block);
 GEMMI_DLL void write_struct_conn(const Structure& st, cif::Block& block);
 GEMMI_DLL void write_cispeps(const Structure& st, cif::Block& block);
 

diff --git a/src/crd.cpp b/src/crd.cpp
@@ -223,6 +223,12 @@ cif::Block prepare_crd(const Structure& st, const Topo& topo,
   if (const SpaceGroup* sg = st.find_spacegroup())
     items.emplace_back("_symmetry.Int_Tables_number",
                        std::to_string(sg->number));
+  if (!st.ncs.empty()) {
+    items.emplace_back(cif::CommentArg{"#########\n"
+                                       "## NCS ##\n"
+                                       "#########"});
+    write_ncs_oper(st, block);
+  }
   const Model& model0 = st.first_model();
   items.emplace_back(cif::CommentArg{"#################\n"
                                      "## STRUCT_ASYM ##\n"

diff --git a/src/to_mmcif.cpp b/src/to_mmcif.cpp
@@ -295,6 +295,13 @@ void write_cell_parameters(const UnitCell& cell, cif::ItemSpan& span) {
   span.set_pair("_cell.angle_gamma", to_str(cell.gamma));
 }
 
+bool is_valid_block_name(const std::string& name) {
+  return !name.empty() &&
+         std::all_of(name.begin(), name.end(), [](char c){ return c >= '!' && c <= '~'; });
+}
+
+} // anonymous namespace
+
 void write_ncs_oper(const Structure& st, cif::Block& block) {
   // _struct_ncs_oper (MTRIX)
   if (st.ncs.empty())
@@ -321,13 +328,6 @@ void write_ncs_oper(const Structure& st, cif::Block& block) {
     add_op(op);
 }
 
-bool is_valid_block_name(const std::string& name) {
-  return !name.empty() &&
-         std::all_of(name.begin(), name.end(), [](char c){ return c >= '!' && c <= '~'; });
-}
-
-} // anonymous namespace
-
 void write_struct_conn(const Structure& st, cif::Block& block) {
   // example:
   // disulf1 disulf A CYS 3  SG ? 3 ? 1_555 A CYS 18 SG ? 18 ?  1_555 ? 2.045