| Number | 0.2, 100, 1.0e20, -15.4, etc |
| Thermo keywords | vol, pe, ebond, etc |
-| Math operations | (), -x, x+y, x-y, x*y, x/y, x^y, sqrt(x), exp(x), ln(x) |
+| Math operations | (), -x, x+y, x-y, x*y, x/y, x^y, sqrt(x), exp(x), ln(x), ceil(x), floor(x), round(x) |
| Group functions | count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID) |
| Atom values | mass[N], x[N], y[N], z[N], vx[N], vy[N], vz[N], fx[N], fy[N], fz[N] |
| Atom vectors | mass[], x[], y[], z[], vx[], vy[], vz[], fx[], fy[], fz[] |
@@ -245,7 +245,11 @@
subtraction. Parenthesis can be used to group one or more portions of
a formula and enforce a desired order of operations. Additional math
operations can be specified as keywords followed by a parenthesized
-argument, e.g. sqrt(v_ke).
+argument, e.g. sqrt(v_ke). The ceil(), floor(), and round()
+operations are those in the C math library. Ceil() is the smallest
+integer not less than its argument. Floor() if the largest integer
+not greater than its argument. Round() is the nearest integer to its
+argument.
Group functions take one or two arguments in a specific format. The
first argument is the group-ID. The dim argument, if it exists, is
diff -Naur lammps-31Mar08/doc/variable.txt lammps-1Apr08/doc/variable.txt
--- lammps-31Mar08/doc/variable.txt 2008-02-29 18:13:20.000000000 -0700
+++ lammps-1Apr08/doc/variable.txt 2008-03-28 10:22:09.000000000 -0600
@@ -22,7 +22,7 @@
{equal} or {atom} args = one formula containing numbers, thermo keywords, math operations, group functions, atom values and vectors, compute/fix/variable references
numbers = 0.0, 100, -5.4, 2.8e-4, etc
thermo keywords = vol, ke, press, etc from "thermo_style"_thermo_style.html
- math operations = (), -x, x+y, x-y, x*y, x/y, x^y, sqrt(x), exp(x), ln(x)
+ math operations = (), -x, x+y, x-y, x*y, x/y, x^y, sqrt(x), exp(x), ln(x), ceil(x), floor(x), round(x)
group functions = count(group), mass(group), charge(group),
xcm(group,dim), vcm(group,dim), fcm(group,dim),
bound(group,xmin), gyration(group)
@@ -206,7 +206,7 @@
Number: 0.2, 100, 1.0e20, -15.4, etc
Thermo keywords: vol, pe, ebond, etc
-Math operations: (), -x, x+y, x-y, x*y, x/y, x^y, sqrt(x), exp(x), ln(x)
+Math operations: (), -x, x+y, x-y, x*y, x/y, x^y, sqrt(x), exp(x), ln(x), ceil(x), floor(x), round(x)
Group functions: count(ID), mass(ID), charge(ID), xcm(ID,dim), \
vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID)
Atom values: mass\[N\], x\[N\], y\[N\], z\[N\], \
@@ -240,7 +240,11 @@
subtraction. Parenthesis can be used to group one or more portions of
a formula and enforce a desired order of operations. Additional math
operations can be specified as keywords followed by a parenthesized
-argument, e.g. sqrt(v_ke).
+argument, e.g. sqrt(v_ke). The ceil(), floor(), and round()
+operations are those in the C math library. Ceil() is the smallest
+integer not less than its argument. Floor() if the largest integer
+not greater than its argument. Round() is the nearest integer to its
+argument.
Group functions take one or two arguments in a specific format. The
first argument is the group-ID. The {dim} argument, if it exists, is
diff -Naur lammps-31Mar08/src/variable.cpp lammps-1Apr08/src/variable.cpp
--- lammps-31Mar08/src/variable.cpp 2008-03-17 10:57:23.000000000 -0600
+++ lammps-1Apr08/src/variable.cpp 2008-03-28 10:22:54.000000000 -0600
@@ -38,7 +38,7 @@
enum{INDEX,LOOP,EQUAL,WORLD,UNIVERSE,ULOOP,ATOM};
enum{ARG,OP};
enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,UNARY,
- SQRT,EXP,LN,VALUE,ATOMARRAY,TYPEARRAY};
+ SQRT,EXP,LN,CEIL,FLOOR,ROUND,VALUE,ATOMARRAY,TYPEARRAY};
#define INVOKED_SCALAR 1 // same as in computes
#define INVOKED_VECTOR 2
@@ -1100,6 +1100,7 @@
}
if (tree->type == UNARY)
return -eval_tree(tree->left,i);
+
if (tree->type == SQRT) {
double arg = eval_tree(tree->left,i);
if (arg < 0.0) error->all("Sqrt of negative in variable formula");
@@ -1112,6 +1113,12 @@
if (arg <= 0.0) error->all("Log of zero/negative in variable formula");
return log(arg);
}
+ if (tree->type == CEIL)
+ return ceil(eval_tree(tree->left,i));
+ if (tree->type == FLOOR)
+ return floor(eval_tree(tree->left,i));
+ if (tree->type == ROUND)
+ return round(eval_tree(tree->left,i));
return 0.0;
}
@@ -1204,7 +1211,8 @@
{
// word not a match to any math function
- if (strcmp(word,"sqrt") && strcmp(word,"exp") && strcmp(word,"ln"))
+ if (strcmp(word,"sqrt") && strcmp(word,"exp") && strcmp(word,"ln") &&
+ strcmp(word,"ceil") && strcmp(word,"floor") && strcmp(word,"round"))
return 0;
Tree *newtree;
@@ -1236,11 +1244,22 @@
if (value <= 0.0) error->all("Log of zero/negative in variable formula");
argstack[nargstack++] = log(value);
}
+
+ } else if (strcmp(word,"ceil") == 0) {
+ if (tree) newtree->type = CEIL;
+ else argstack[nargstack++] = ceil(value);
+
+ } else if (strcmp(word,"floor") == 0) {
+ if (tree) newtree->type = FLOOR;
+ else argstack[nargstack++] = floor(value);
+
+ } else if (strcmp(word,"round") == 0) {
+ if (tree) newtree->type = ROUND;
+ else argstack[nargstack++] = round(value);
}
return 1;
-}
-
+}
/* ----------------------------------------------------------------------
process a group function in formula