********> bugfix.9 Author: Dave Case Date: 04/23/2009 Programs: nab Description: The nab dihedral codes are *not* equipped to handle arbitrary phase angles (as in parmbsc0). Check for that. Note that this effectively undoes bugfix.2 Usage: Use this patch to update amber10/src/nab/prm.c ------------------------------------------------------------------------------ *** prm.c 2008-04-08 17:10:11.000000000 -0400 --- prm.c 2009-04-23 10:54:51.000000000 -0400 *************** *** 27,32 **** --- 27,33 ---- #include #include #include + #include #include "nab.h" #include "errormsg.h" *************** *** 845,850 **** --- 846,854 ---- #else fscanf(file, " %f", &prm->Phase[i]); #endif + /* the NAB dihedral codes are not (yet) set up for arbitrary phases */ + assert( prm->Phase[i] == 0.0 || fabs(3.14159 - prm->Phase[i]) < 0.01 ); + } }