diff -Naur lammps-2Apr08/doc/Section_tools.html lammps-3Apr08/doc/Section_tools.html --- lammps-2Apr08/doc/Section_tools.html 2008-03-31 16:44:23.000000000 -0600 +++ lammps-3Apr08/doc/Section_tools.html 2008-03-31 16:56:39.000000000 -0600 @@ -275,13 +275,13 @@


-

python tools +

python tool

The python sub-directory contains several Python scripts that perform common LAMMPS post-processing tasks, like

diff -Naur lammps-2Apr08/doc/Section_tools.txt lammps-3Apr08/doc/Section_tools.txt --- lammps-2Apr08/doc/Section_tools.txt 2008-03-31 16:44:23.000000000 -0600 +++ lammps-3Apr08/doc/Section_tools.txt 2008-03-31 16:56:39.000000000 -0600 @@ -277,7 +277,7 @@ that perform common LAMMPS post-processing tasks, like extract thermodynamic info from a log file as columns of numbers -plot two columns of thermodynamic info from a log file +plot two columns of thermodynamic info from a log file using GnuPlot sort the snapshots in a dump file by atom ID convert dump files into XYZ, CFG, or PDB format for viz by other packages :ul diff -Naur lammps-2Apr08/src/variable.cpp lammps-3Apr08/src/variable.cpp --- lammps-2Apr08/src/variable.cpp 2008-03-28 10:22:54.000000000 -0600 +++ lammps-3Apr08/src/variable.cpp 2008-04-01 08:47:15.000000000 -0600 @@ -35,6 +35,8 @@ #define VARDELTA 4 #define MAXLEVEL 4 +#define MYROUND(a) (( a-floor(a) ) >= .5) ? ceil(a) : floor(a) + enum{INDEX,LOOP,EQUAL,WORLD,UNIVERSE,ULOOP,ATOM}; enum{ARG,OP}; enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,UNARY, @@ -1118,7 +1120,7 @@ if (tree->type == FLOOR) return floor(eval_tree(tree->left,i)); if (tree->type == ROUND) - return round(eval_tree(tree->left,i)); + return MYROUND(eval_tree(tree->left,i)); return 0.0; } @@ -1255,7 +1257,7 @@ } else if (strcmp(word,"round") == 0) { if (tree) newtree->type = ROUND; - else argstack[nargstack++] = round(value); + else argstack[nargstack++] = MYROUND(value); } return 1;