Add "deprotonate" and "tautomerize" to TOML input file runtypes (#379)

crest-lab · Dec 6, 2024 · 04fcf76 · 04fcf76
2 parents e5c4985 + 5aaa60a
commit 04fcf76
Showing 1 changed file with 8 additions and 0 deletions.
diff --git a/src/parsing/parse_maindata.f90 b/src/parsing/parse_maindata.f90
@@ -211,6 +211,14 @@ subroutine parse_main_c(env,key,val,rd)
         env%properties = p_protonate
         env%crestver = crest_protonate
 
+      case ('deprotonate')
+        env%properties = p_deprotonate
+        env%crestver = crest_deprotonate
+
+      case ('tautomerize')
+        env%properties = p_tautomerize
+        env%crestver = crest_tautomerize
+
       case default
         !>--- keyword was recognized, but invalid argument supplied
         write (stdout,fmtura) val