The suggestions were very helpful.
Thanks
Chandan
--
Chandan kumar Choudhury
NCL, Pune
INDIA
On Sun, May 30, 2010 at 11:32 PM, Tsjerk Wassenaar tsje...@gmail.comwrote:
Hi Chandan,
The problem is that with floating points the equality in
if (fr.time == (4000.000 + (50.0 * inc)))
is
On Sun, 2010-05-30 at 21:43 +0530, Chandan Choudhury wrote:
Hello all !!
I want to execute the statements under if loop after each 50 ps time.
I'd just forget any if clauses in the loop and run the program with -dt
50, which gives the same result.
--
Hi Chandan,
The problem is that with floating points the equality in
if (fr.time == (4000.000 + (50.0 * inc)))
is very unlikely to be satisfied at any time. To compare floating
point numbers, you'll have to check whether the value is within a
certain interval. But Jussi's approach is far more
Chih-Ying Lin wrote:
HI
To use template.c
1. create a file to put template.c and Makefile.x86_64-unknown-linux-gnu
together
2. under C compiler
= type the command = make -f Makefile.x86_64-unknown-linux-gnu
= type the command = cc -O -o template template.c -lm
= type the command =
Chih-Ying Lin wrote:
Hi
Following are
1. template.c
2. README
3. Makefile.x86_64-unknown-linux-gnu
In the template.c = it includes several GROMACS headers.
#include statutil.h
#include typedefs.h
#include smalloc.h
#include vec.h
#include copyrite.h
#include statutil.h
#include tpxio.h
Chih-Ying Lin wrote:
Hi
Following are
1. template.c
2. README
3. Makefile.x86_64-unknown-linux-gnu
In the template.c = it includes several GROMACS headers.
#include statutil.h
#include typedefs.h
#include smalloc.h
#include vec.h
#include copyrite.h
#include statutil.h
#include tpxio.h
Chih-Ying Lin wrote:
Hi :
I have difficulties to understand the following three files, which are
in Gromacs Package.
1. template.c
This is a template you can modify to make a GROMACS utility that does
something new and interesting.
2. README
This is to read to help you understand.
3.
Pedro Alexandre de Araújo Gomes Lapido Loureiro wrote:
Thank you very much for your suggestion...
The problem is the voronoi generator program was written in C++ as a
win32 application.
It is heavily object-oriented and to my current level of programming
would be very hard to compile in Linux.
Pedro Alexandre de Araújo Gomes Lapido Loureiro wrote:
Hi,
I'm trying to use template.c so as to make my own analysis tool for
gmx-generated trajectories.
Due to the complexity of the tool (it builds an affine Voronoi diagram),
I want to compile it as a stand-alone application.
Thank you very much for your suggestion...
The problem is the voronoi generator program was written in C++ as a win32
application.
It is heavily object-oriented and to my current level of programming would
be very hard to compile in Linux.
Regards.
Pedro.
2007/6/8, David van der Spoel [EMAIL
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