diff --git a/tools/lammps-gui/update-wham-2.0.11.patch b/tools/lammps-gui/update-wham-2.0.11.patch index 631d10dd18..3b6e0e372a 100644 --- a/tools/lammps-gui/update-wham-2.0.11.patch +++ b/tools/lammps-gui/update-wham-2.0.11.patch @@ -55,30 +55,31 @@ index 0000000..b4f0fe6 + TYPE DOC + PERMISSIONS OWNER_READ GROUP_READ WORLD_READ +) -diff --git a/wham/wham.c b/wham/wham.c -index 487871b..526908e 100644 ---- a/wham/wham.c -+++ b/wham/wham.c -@@ -21,7 +21,7 @@ - #include "wham.h" +diff --git a/wham-2d/wham-2d.c b/wham-2d/wham-2d.c +index fb6e059..2c5594f 100644 +--- a/wham-2d/wham-2d.c ++++ b/wham-2d/wham-2d.c +@@ -25,7 +25,7 @@ + #include + #include "wham-2d.h" - --#define COMMAND_LINE "Command line: wham [P|Ppi|Pval] hist_min hist_max num_bins tol temperature numpad metadatafile freefile [num_MC_trials randSeed]\n" -+#define COMMAND_LINE "Command line: wham [P|Ppi|Pval] [units ] hist_min hist_max num_bins tol temperature numpad metadatafile freefile [num_MC_trials randSeed]\n" - - double HIST_MAX,HIST_MIN,BIN_WIDTH,TOL; - double *HISTOGRAM; -@@ -29,6 +29,7 @@ double kT; - int NUM_BINS; - int PERIODIC; - double PERIOD; +-#define COMMAND_LINE "Command line: wham-2d Px[=0|pi|val] hist_min_x hist_max_x num_bins_x Py[=0|pi|val] hist_min_y hist_max_y num_bins_y tol temperature numpad metadatafile freefile use_mask\n" ++#define COMMAND_LINE "Command line: wham-2d [units ] Px[=0|pi|val] hist_min_x hist_max_x num_bins_x Py[=0|pi|val] hist_min_y hist_max_y num_bins_y tol temperature numpad metadatafile freefile use_mask\n" + double HIST_MAXx,HIST_MINx,BIN_WIDTHx; + double HIST_MAXy,HIST_MINy,BIN_WIDTHy; + double TOL; +@@ -35,7 +35,7 @@ int NUM_BINSx, NUM_BINSy; + int PERIODICx, PERIODICy; + double PERIODx, PERIODy; + double *data1,**num,***bias; +- +double k_B = k_B_DEFAULT; int main(int argc, char *argv[]) { -@@ -117,6 +118,61 @@ else - PERIODIC = 0; +@@ -76,6 +76,61 @@ for (i=0; i] [P|Ppi|Pval] hist_min hist_max num_bins tol temperature numpad metadatafile freefile [num_MC_trials randSeed]\n" + + double HIST_MAX,HIST_MIN,BIN_WIDTH,TOL; + double *HISTOGRAM; +@@ -29,6 +29,7 @@ double kT; + int NUM_BINS; + int PERIODIC; + double PERIOD; ++double k_B = k_B_DEFAULT; + + int main(int argc, char *argv[]) + { +@@ -82,6 +83,61 @@ for (i=0; i