/*
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2008, The GROMACS development team,
* check out http://www.gromacs.org for more information.
-
+
* This program is free software; you can redistribute it and/or
* 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 "grompp.h"
-float
-calc_gb_chainrule_sse2_single(int natoms, t_nblist *nl, float *dadx, float *dvda,
+float
+calc_gb_chainrule_sse2_single(int natoms, t_nblist *nl, float *dadx, float *dvda,
float *xd, float *f, float *fshift, float *shift_vec,
int gb_algorithm, gmx_genborn_t *born, t_mdatoms *md);
-int
-calc_gb_rad_still_sse2_single(t_commrec *cr, t_forcerec *fr,int natoms, gmx_localtop_t *top,
+int
+calc_gb_rad_still_sse2_single(t_commrec *cr, t_forcerec *fr, int natoms, gmx_localtop_t *top,
const t_atomtypes *atype, float *x, t_nblist *nl, gmx_genborn_t *born);
-int
+int
calc_gb_rad_hct_obc_sse2_single(t_commrec *cr, t_forcerec * fr, int natoms, gmx_localtop_t *top,
- const t_atomtypes *atype, float *x, t_nblist *nl, gmx_genborn_t *born,t_mdatoms *md, int gb_algorithm);
+ const t_atomtypes *atype, float *x, t_nblist *nl, gmx_genborn_t *born, t_mdatoms *md, int gb_algorithm);
#endif /* _genborn_sse_h */