Added point group symmetry recognizer...EJB

ebylaska · Sep 15, 2023 · e75b144 · e75b144
1 parent fd1579f
commit e75b144
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Showing 8 changed files with 1,800 additions and 99 deletions.
diff --git a/Nwpw/nwpwlib/ion/Ion.cpp b/Nwpw/nwpwlib/ion/Ion.cpp
@@ -6,6 +6,7 @@
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
+#include <algorithm>
 #include <iostream>
 
 #include "json.hpp"
@@ -323,10 +324,17 @@ Ion::Ion(std::string rtdbstring, Control2 &control)
    }
 
    //Check for Point group here????
+   double *rion_sym = fion1; //temporary
+   sym_tolerance = (geomjson["symmetry_tolerance"].is_number_float())
+                           ? (double) geomjson["symmetry_tolerance"] 
+                           : 0.001;
+
    determine_point_group(rion1,mass,nion,
                          sym_tolerance,
                          group_name,rotation_type,
-                         inertia_tensor,inertia_moments,inertia_axes);
+                         inertia_tensor,inertia_moments,inertia_axes,
+                         rion_sym);
+    std::fill(rion_sym,rion_sym+3*nion,0.0); //re-zero the array
 
    // generate random initial velocities  (temperature, seed) - only set with
    // random velocities if seed > 0

diff --git a/Nwpw/nwpwlib/parse/parse_pwdft.cpp b/Nwpw/nwpwlib/parse/parse_pwdft.cpp
@@ -172,6 +172,11 @@ static json parse_geometry(json geom, int *curptr,
     autosym = 0;
   else if (mystring_contains(mystring_lowercase(lines[cur]), "autosym"))
     autosym = 1;
+  else if (mystring_contains(mystring_lowercase(lines[cur]),"symmetry_tolerance"))
+    geomjson["symmetry_tolerance"] = std::stod(mystring_split(mystring_lowercase(lines[cur]),"symmetry_tolerance")[1]);
+  else if (mystring_contains(mystring_lowercase(lines[cur]),"sym_tolerance"))
+    geomjson["symmetry_tolerance"] = std::stod(mystring_split(mystring_lowercase(lines[cur]),"sym_tolerance")[1]);
+
 
   geomjson["conv"] = conv;
   geomjson["center"] = center;