Merge pull request #36 from akohlmey/small_bugfixes_and_cleanups

Small bugfixes and cleanups

lib/colvars/colvarmodule.cpp

@@ -137,6 +137,9 @@ int colvarmodule::parse_config(std::string &conf)
   cvm::log("Collective variables module (re)initialized.\n");
   cvm::log(cvm::line_marker);
 
+  // update any necessary proxy data
+  proxy->setup();
+
   if (cv_traj_os.is_open()) {
     // configuration might have changed, better redo the labels
     write_traj_label(cv_traj_os);

lib/colvars/colvarmodule.h

@@ -4,7 +4,7 @@
 #define COLVARMODULE_H
 
 #ifndef COLVARS_VERSION
-#define COLVARS_VERSION "2016-09-03"
+#define COLVARS_VERSION "2016-09-14"
 #endif
 
 #ifndef COLVARS_DEBUG

src/MEAM/pair_meam.cpp

@@ -35,12 +35,13 @@ using namespace LAMMPS_NS;
 #define MAXLINE 1024
 
 enum{FCC,BCC,HCP,DIM,DIAMOND,B1,C11,L12,B2};
-int nkeywords = 21;
-const char *keywords[] = {"Ec","alpha","rho0","delta","lattce",
-                          "attrac","repuls","nn2","Cmin","Cmax","rc","delr",
-                          "augt1","gsmooth_factor","re","ialloy",
-                          "mixture_ref_t","erose_form","zbl",
-                          "emb_lin_neg","bkgd_dyn"};
+static const int nkeywords = 21;
+static const char *keywords[] = {
+  "Ec","alpha","rho0","delta","lattce",
+  "attrac","repuls","nn2","Cmin","Cmax","rc","delr",
+  "augt1","gsmooth_factor","re","ialloy",
+  "mixture_ref_t","erose_form","zbl",
+  "emb_lin_neg","bkgd_dyn"};
 
 /* ---------------------------------------------------------------------- */
 

src/fix_temp_csvr.cpp

@@ -49,7 +49,12 @@ double FixTempCSVR::gamdev(const int ia)
     x=1.0;
     for (j=1; j<=ia; j++)
       x *= random->uniform();
-    x = -log(x);
+
+    // make certain, that -log() doesn't overflow.
+    if (x < 2.2250759805e-308)
+      x = 708.4;
+    else
+      x = -log(x);
   } else {
   restart:
     do {