Commit d17421eb authored by sjplimp's avatar sjplimp Committed by GitHub
Browse files

Merge pull request #36 from akohlmey/small_bugfixes_and_cleanups 

Small bugfixes and cleanups
parents 60dfdbc0 9637a5b5

lib/colvars/colvarmodule.cpp

+3 −0
Original line number Diff line number Diff line
@@ -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

+1 −1
Original line number Diff line number Diff line
@@ -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

+7 −6
Original line number Diff line number Diff line
@@ -35,8 +35,9 @@ 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",

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",

src/fix_temp_csvr.cpp

+6 −1
Original line number Diff line number Diff line
@@ -49,6 +49,11 @@ double FixTempCSVR::gamdev(const int ia) 
    x=1.0;

    for (j=1; j<=ia; j++)

      x *= random->uniform();



    // make certain, that -log() doesn't overflow.

    if (x < 2.2250759805e-308)

      x = 708.4;

    else

      x = -log(x);

  } else {

  restart:

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