Fix REST2 config parameter name lookup 90/4890/1 master
authorDavid <dhardy@ks.uiuc.edu>
Fri, 11 Jan 2019 17:40:22 +0000 (11:40 -0600)
committerDavid <dhardy@ks.uiuc.edu>
Fri, 11 Jan 2019 17:40:22 +0000 (11:40 -0600)
The REST2 config parameter names identifying PDB file and column were
not correctly updated in the global NamdState class.  Bug fixed.

Change-Id: Icf0f1e2b5bc7adfef0e4579b742aa9f0e8b28c16

src/Molecule.h
src/NamdState.C

index 8a8fb47..7a7dd80 100644 (file)
@@ -951,8 +951,10 @@ public:
    * scaled interaction values.
    */
   void build_ss_flags(
-      const StringList *ssfile, ///< config "ssfile = my.pdb" for PDB filename
-      const StringList *sscol,  ///< config "ssfile = O" indicating column
+      const StringList *ssfile,
+      /**< config "soluteScalingFile = my.pdb" for PDB filename */
+      const StringList *sscol,
+      /**< config "soluteScalingCol = O" for column of PDB ATOM records */
       PDB *initial_pdb,         ///< the initial PDB file
       const char *cwd           ///< current working directory
       );
index 6e7233d..0110c34 100644 (file)
@@ -507,8 +507,8 @@ int NamdState::loadStructure(const char *molFilename, const char *pdbFilename, i
                 configList->find("lescol"), pdb, NULL, "les");
         }
         if (simParameters->soluteScalingOn) {
-           molecule->build_ss_flags(configList->find("ssfile"),
-                configList->find("sscol"), pdb, NULL);
+           molecule->build_ss_flags(configList->find("soluteScalingFile"),
+                configList->find("soluteScalingCol"), pdb, NULL);
         }
         if (simParameters->pairInteractionOn) {
            molecule->build_fep_flags(configList->find("pairInteractionFile"),