/*
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
- *
+ *
* For more info, check our website at http://www.gromacs.org
- *
+ *
* And Hey:
* Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
*/
#include "pdbio.h"
#include "hackblock.h"
-extern int add_h(t_atoms **pdbaptr, rvec *xptr[],
- int nah, t_hackblock ah[],
- int nterpairs,
- t_hackblock **ntdb, t_hackblock **ctdb,
- int *rN, int *rC, gmx_bool bMissing,
- int **nabptr, t_hack ***abptr,
- gmx_bool bUpdate_pdba, gmx_bool bKeep_old_pdba);
+extern int add_h(t_atoms **pdbaptr, rvec *xptr[],
+ int nah, t_hackblock ah[],
+ int nterpairs,
+ t_hackblock **ntdb, t_hackblock **ctdb,
+ int *rN, int *rC, gmx_bool bMissing,
+ int **nabptr, t_hack ***abptr,
+ gmx_bool bUpdate_pdba, gmx_bool bKeep_old_pdba);
/* Generate hydrogen atoms and N and C terminal patches.
* int nterpairs is the number of termini pairs in the molecule
* ntdb[i] and ctdb[i] may be NULL, no replacement will be done then.
* if nabptr && abptrb, the hack array will be returned in them to be used
* a second time
* if bUpdate_pdba, hydrogens are added to *pdbaptr, else it is unchanged
- * return the New total number of atoms
+ * return the New total number of atoms
*/
extern int protonate(t_atoms **atoms, rvec **x, t_protonate *protdata);
-/* Protonate molecule according to gmx2.ff/aminoacids.hdb
- * when called the first time, new atoms are added to atoms,
+/* Protonate molecule according to gmx2.ff/aminoacids.hdb
+ * when called the first time, new atoms are added to atoms,
* second time only coordinates are generated
- * return the new total number of atoms
+ * return the new total number of atoms
*/
-extern void deprotonate(t_atoms *atoms,rvec *x);
-/* Deprotonate any molecule: all atoms whose name begins with H will be
- * removed
+extern void deprotonate(t_atoms *atoms, rvec *x);
+/* Deprotonate any molecule: all atoms whose name begins with H will be
+ * removed
*/
#endif
-