Hi guys,
I found some bugs in the recently distributed restart2data file under the tool directory:

in restart2data, PI is defined as a macro of 4.0*atan(1.), there is no problem when PI
is used in multiplications, but when used as divisor, at lease on my machines, it will
give wrong results; as a result, the angles in angle coefficients are wrong.
The easiest solution might be to define
#define PI (4.*atan(1.))

some pair styles like “eam/alloy” are missing.
Thanks.
Lingti
Comments below.
Steve
2011/6/21 L.T. Kong <[email protected]...>:
Hi guys,
I found some bugs in the recently distributed restart2data file under the
tool directory:
1) in restart2data, PI is defined as a macro of 4.0*atan(1.), there is no
problem when PI
is used in multiplications, but when used as divisor, at lease on my
machines, it will
give wrong results; as a result, the angles in angle coefficients are
wrong.
The easiest solution might be to define
#define PI (4.*atan(1.))
yes  just fixed it  thanks
2) some pair styles like "eam/alloy" are missing.
The current restart2data has eam/alloy in it in
a couple places  just search for it.
Comments below.
Steve
2011/6/21 L.T. Kong <[email protected]...>:
Hi guys,
I found some bugs in the recently distributed restart2data file under the
tool directory:
1) in restart2data, PI is defined as a macro of 4.0*atan(1.), there is no
problem when PI
is used in multiplications, but when used as divisor, at lease on my
machines, it will
give wrong results; as a result, the angles in angle coefficients are
wrong.
The easiest solution might be to define
#define PI (4.*atan(1.))
isn't this a relic from fortran programming days?
the math.h header (or <cmath> in modern c++)
should define an M_PI constant with machine precision.
axel.