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
- 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
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;