When two spaces are included the #define KEYWORD is incompletely removed
from the file.
In case my conclusion about the exact nature of the error is incorrect,
here is more information.
I have a ffcharmbon.itp file that contains:
[ dihedraltypes ]
#define improper_NC2_X_X_C_ 180.00000 83.68000 2
And an .itp file that contains:
[ dihedrals ]
1 2 5 8 1 improper_NC2_X_X_C_
where grompp -pp returns
[ dihedrals ]
1 2 5 8 1 _ 180.00000 83.68000 2
and the floating '_' character causes the error message:
ERROR 1 [file my.itp, line 77]:
No default Proper Dih. types
I tried to fix this by removing the trailing underscore character from
my defined string in both files,
but now I get a trailing 'C'
[ dihedrals ]
1 2 5 8 1 C 180.00000 83.68000 2
So it appears that the define statement is simply not being entirely
removed.
When I then replaced
#define improper_NC2_X_X_C_ 180.00000 83.68000 2
by
#define improper_NC2_X_X_C_ 180.00000 83.68000 2
(only one space between '#define' and 'improper...')
it works correctly.
Note that cpp handled this original define statement properly in gromacs
3.3.1.
Chris.
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
