Adjusted typing on the inputs from a tuple string to a single string,…

… and then to an integer
rmrresearch · Aug 16, 2024 · c327c3c · c327c3c
1 parent dc5e309
commit c327c3c
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Showing 3 changed files with 6 additions and 4 deletions.
diff --git a/src/ghostfragment/ghostfragment.cpp b/src/ghostfragment/ghostfragment.cpp
@@ -20,7 +20,7 @@
 #include "screening/screening.hpp"
 #include "topology/topology.hpp"
 #include <ghostfragment/load_modules.hpp>
-#include "hydrocarbon/hc.hpp"
+#include "hydrocarbon/hydrocarbon.hpp"
 
 namespace ghostfragment {
 

diff --git a/src/ghostfragment/hydrocarbon/hydrocarbon.hpp b/src/ghostfragment/hydrocarbon/hydrocarbon.hpp
@@ -3,7 +3,7 @@
 
 namespace ghostfragment::hydrocarbon {
 
-chemist::Molecule hydrocarbon(int num_carbon);
+// chemist::Molecule hydrocarbon(int num_carbon);
 
 DECLARE_MODULE(MakeHydrocarbon);
 

diff --git a/src/ghostfragment/hydrocarbon/make_hydrocarbon.cpp b/src/ghostfragment/hydrocarbon/make_hydrocarbon.cpp
@@ -15,7 +15,9 @@
  */
 
 #include "position.hpp"
+#include "hydrocarbon.hpp"
 #include <simde/simde.hpp>
+#include <string>
 
 #define C_C_BOND 2.89
 #define H_C_BOND 2.06
@@ -103,9 +105,9 @@ MODULE_CTOR(MakeHydrocarbon) {
 }
 
 MODULE_RUN(MakeHydrocarbon) {
-    auto num_carbon = simde::MoleculeFromString::unwrap_inputs(inputs);
+    const std::string& num_carbon_string = std::get<0>(simde::MoleculeFromString::unwrap_inputs(inputs));
 
-    auto hc = hydrocarbon(std::stoi(num_carbon));
+    auto hc = hydrocarbon(std::stoi(num_carbon_string));
 
     auto rv = results();