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41 #include "types/force_flags.h"
53 static const char *sepdvdlformat
=" %-30s V %12.5e dVdl %12.5e\n";
55 void calc_vir(FILE *fplog
,int nxf
,rvec x
[],rvec f
[],tensor vir
,
56 gmx_bool bScrewPBC
,matrix box
);
57 /* Calculate virial for nxf atoms, and add it to vir */
59 void f_calc_vir(FILE *fplog
,int i0
,int i1
,rvec x
[],rvec f
[],tensor vir
,
60 t_graph
*g
,rvec shift_vec
[]);
61 /* Calculate virial taking periodicity into account */
63 real
RF_excl_correction(FILE *fplog
,
64 const t_forcerec
*fr
,t_graph
*g
,
65 const t_mdatoms
*mdatoms
,const t_blocka
*excl
,
66 rvec x
[],rvec f
[],rvec
*fshift
,const t_pbc
*pbc
,
67 real lambda
,real
*dvdlambda
);
68 /* Calculate the reaction-field energy correction for this node:
69 * epsfac q_i q_j (k_rf r_ij^2 - c_rf)
70 * and force correction for all excluded pairs, including self pairs.
73 void calc_rffac(FILE *fplog
,int eel
,real eps_r
,real eps_rf
,
76 real
*kappa
,real
*krf
,real
*crf
);
77 /* Determine the reaction-field constants */
79 void init_generalized_rf(FILE *fplog
,
80 const gmx_mtop_t
*mtop
,const t_inputrec
*ir
,
82 /* Initialize the generalized reaction field parameters */
86 void make_wall_tables(FILE *fplog
,const output_env_t oenv
,
87 const t_inputrec
*ir
,const char *tabfn
,
88 const gmx_groups_t
*groups
,
91 real
do_walls(t_inputrec
*ir
,t_forcerec
*fr
,matrix box
,t_mdatoms
*md
,
92 rvec x
[],rvec f
[],real lambda
,real Vlj
[],t_nrnb
*nrnb
);
94 t_forcerec
*mk_forcerec(void);
96 #define GMX_MAKETABLES_FORCEUSER (1<<0)
97 #define GMX_MAKETABLES_14ONLY (1<<1)
99 t_forcetable
make_tables(FILE *fp
,const output_env_t oenv
,
100 const t_forcerec
*fr
, gmx_bool bVerbose
,
101 const char *fn
, real rtab
,int flags
);
102 /* Return tables for inner loops. When bVerbose the tables are printed
106 bondedtable_t
make_bonded_table(FILE *fplog
,char *fn
,int angle
);
107 /* Return a table for bonded interactions,
108 * angle should be: bonds 0, angles 1, dihedrals 2
111 /* Return a table for GB calculations */
112 t_forcetable
make_gb_table(FILE *out
,const output_env_t oenv
,
113 const t_forcerec
*fr
,
117 /* Read a table for AdResS Thermo Force calculations */
118 extern t_forcetable
make_atf_table(FILE *out
,const output_env_t oenv
,
119 const t_forcerec
*fr
,
123 void pr_forcerec(FILE *fplog
,t_forcerec
*fr
,t_commrec
*cr
);
126 forcerec_set_ranges(t_forcerec
*fr
,
127 int ncg_home
,int ncg_force
,
129 int natoms_force_constr
,int natoms_f_novirsum
);
130 /* Set the number of cg's and atoms for the force calculation */
132 gmx_bool
can_use_allvsall(const t_inputrec
*ir
, const gmx_mtop_t
*mtop
,
133 gmx_bool bPrintNote
,t_commrec
*cr
,FILE *fp
);
134 /* Returns if we can use all-vs-all loops.
135 * If bPrintNote==TRUE, prints a note, if necessary, to stderr
136 * and fp (if !=NULL) on the master node.
139 gmx_bool
uses_simple_tables(int cutoff_scheme
,
140 nonbonded_verlet_t
*nbv
,
142 /* Returns whether simple tables (i.e. not for use with GPUs) are used
143 * with the type of kernel indicated.
146 void init_interaction_const_tables(FILE *fp
,
147 interaction_const_t
*ic
,
148 gmx_bool bSimpleTable
,
150 /* Initializes the tables in the interaction constant data structure.
151 * Setting verlet_kernel_type to -1 always initializes tables for
152 * use with group kernels.
155 void init_interaction_const(FILE *fp
,
156 interaction_const_t
**interaction_const
,
157 const t_forcerec
*fr
,
159 /* Initializes the interaction constant data structure. Currently it
160 * uses forcerec as input.
163 void init_forcerec(FILE *fplog
,
164 const output_env_t oenv
,
167 const t_inputrec
*ir
,
168 const gmx_mtop_t
*mtop
,
176 const char *nbpu_opt
,
179 /* The Force rec struct must be created with mk_forcerec
180 * The gmx_booleans have the following meaning:
181 * bSetQ: Copy the charges [ only necessary when they change ]
182 * bMolEpot: Use the free energy stuff per molecule
183 * print_force >= 0: print forces for atoms with force >= print_force
186 void forcerec_set_excl_load(t_forcerec
*fr
,
187 const gmx_localtop_t
*top
,const t_commrec
*cr
);
188 /* Set the exclusion load for the local exclusions and possibly threads */
190 void init_enerdata(int ngener
,int n_lambda
,gmx_enerdata_t
*enerd
);
191 /* Intializes the energy storage struct */
193 void destroy_enerdata(gmx_enerdata_t
*enerd
);
194 /* Free all memory associated with enerd */
196 void reset_enerdata(t_grpopts
*opts
,
197 t_forcerec
*fr
,gmx_bool bNS
,
198 gmx_enerdata_t
*enerd
,
200 /* Resets the energy data, if bNS=TRUE also zeros the long-range part */
202 void sum_epot(t_grpopts
*opts
,gmx_enerdata_t
*enerd
);
203 /* Locally sum the non-bonded potential energy terms */
205 void sum_dhdl(gmx_enerdata_t
*enerd
,real
*lambda
,t_lambda
*fepvals
);
206 /* Sum the free energy contributions */
208 void update_forcerec(FILE *fplog
,t_forcerec
*fr
,matrix box
);
209 /* Updates parameters in the forcerec that are time dependent */
211 /* Compute the average C6 and C12 params for LJ corrections */
212 void set_avcsixtwelve(FILE *fplog
,t_forcerec
*fr
,
213 const gmx_mtop_t
*mtop
);
215 extern void do_force(FILE *log
,t_commrec
*cr
,
216 t_inputrec
*inputrec
,
217 gmx_large_int_t step
,t_nrnb
*nrnb
,gmx_wallcycle_t wcycle
,
220 gmx_groups_t
*groups
,
221 matrix box
,rvec x
[],history_t
*hist
,
225 gmx_enerdata_t
*enerd
,t_fcdata
*fcd
,
226 real
*lambda
,t_graph
*graph
,
228 gmx_vsite_t
*vsite
,rvec mu_tot
,
229 double t
,FILE *field
,gmx_edsam_t ed
,
233 /* Communicate coordinates (if parallel).
234 * Do neighbor searching (if necessary).
236 * Communicate forces (if parallel).
237 * Spread forces for vsites (if present).
239 * f is always required.
246 gmx_groups_t
*groups
,
254 gmx_grppairener_t
*grppener
,
256 gmx_bool bDoLongRangeNS
);
257 /* Call the neighborsearcher */
259 extern void do_force_lowlevel(FILE *fplog
,
260 gmx_large_int_t step
,
266 gmx_wallcycle_t wcycle
,
273 gmx_enerdata_t
*enerd
,
288 /* Call all the force routines */
294 #endif /* _force_h */