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Hi,<br><br>That is an annoying bug.<br>I fixed it for 4.0.3.<br>If you want it fixed now, the diff is below.<br><br>Berk<br><br><br>RCS file: /home/gmx/cvs/gmx/src/kernel/gmxcpp.c,v<br>retrieving revision 1.9<br>diff -r1.9 gmxcpp.c<br>121,122c121,122<br>< sscanf(define,"%s",name);<br>< ptr = define + strlen(name);<br>---<br>> sscanf(define,"%s%n",name,&i);<br>> ptr = define + i;<br><br><br>> Date: Tue, 25 Nov 2008 16:32:57 -0500<br>> From: chris.neale@utoronto.ca<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] correct processing of #define statements by grompp in gromacs 4.0.2 requires exactly one space after #define<br>> <br>> When two spaces are included the #define KEYWORD is incompletely removed <br>> from the file.<br>> In case my conclusion about the exact nature of the error is incorrect, <br>> here is more information.<br>> <br>> I have a ffcharmbon.itp file that contains:<br>> <br>> [ dihedraltypes ]<br>> #define improper_NC2_X_X_C_ 180.00000 83.68000 2<br>> <br>> And an .itp file that contains:<br>> <br>> [ dihedrals ]<br>> 1 2 5 8 1 improper_NC2_X_X_C_<br>> <br>> where grompp -pp returns<br>> <br>> [ dihedrals ]<br>> 1 2 5 8 1 _ 180.00000 83.68000 2<br>> <br>> and the floating '_' character causes the error message:<br>> <br>> ERROR 1 [file my.itp, line 77]:<br>> No default Proper Dih. types<br>> <br>> I tried to fix this by removing the trailing underscore character from <br>> my defined string in both files,<br>> but now I get a trailing 'C'<br>> <br>> [ dihedrals ]<br>> 1 2 5 8 1 C 180.00000 83.68000 2<br>> <br>> So it appears that the define statement is simply not being entirely <br>> removed.<br>> <br>> When I then replaced<br>> #define improper_NC2_X_X_C_ 180.00000 83.68000 2<br>> by<br>> #define improper_NC2_X_X_C_ 180.00000 83.68000 2<br>> (only one space between '#define' and 'improper...')<br>> it works correctly.<br>> <br>> Note that cpp handled this original define statement properly in gromacs <br>> 3.3.1.<br>> <br>> Chris.<br>> <br>> <br>> <br>> <br>> <br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://www.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br><br /><hr />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
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