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+ * 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
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*/
#ifndef _nb_free_energy_h_
#define _nb_free_energy_h_
-#include "nb_kernel.h"
-#include <typedefs.h>
+#include "gromacs/gmxlib/nonbonded/nb_kernel.h"
+#include "gromacs/legacyheaders/typedefs.h"
void
-gmx_nb_free_energy_kernel(t_nblist * nlist,
- rvec * x,
- rvec * f,
- t_forcerec * fr,
- t_mdatoms * mdatoms,
- nb_kernel_data_t * kernel_data,
- t_nrnb * nrnb);
-
-real
- nb_free_energy_evaluate_single(real r2, real sc_r_power, real alpha_coul,
- real alpha_vdw, real tabscale, real *vftab,
- real qqA, real c6A, real c12A, real qqB,
- real c6B, real c12B, real LFC[2], real LFV[2], real DLF[2],
- real lfac_coul[2], real lfac_vdw[2], real dlfac_coul[2],
- real dlfac_vdw[2], real sigma6_def, real sigma6_min,
- real sigma2_def, real sigma2_min,
- real *velectot, real *vvdwtot, real *dvdl);
+ gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict nlist,
+ rvec * gmx_restrict xx,
+ rvec * gmx_restrict ff,
+ t_forcerec * gmx_restrict fr,
+ const t_mdatoms * gmx_restrict mdatoms,
+ nb_kernel_data_t * gmx_restrict kernel_data,
+ t_nrnb * gmx_restrict nrnb);
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff