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51 static const char *sepdvdlformat
=" %-30s V %12.5e dVdl %12.5e\n";
53 extern void calc_vir(FILE *fplog
,int nxf
,rvec x
[],rvec f
[],tensor vir
,
54 bool bScrewPBC
,matrix box
);
55 /* Calculate virial for nxf atoms, and add it to vir */
57 extern void f_calc_vir(FILE *fplog
,int i0
,int i1
,rvec x
[],rvec f
[],tensor vir
,
58 t_graph
*g
,rvec shift_vec
[]);
59 /* Calculate virial taking periodicity into account */
61 extern real
RF_excl_correction(FILE *fplog
,
62 const t_forcerec
*fr
,t_graph
*g
,
63 const t_mdatoms
*mdatoms
,const t_blocka
*excl
,
64 rvec x
[],rvec f
[],rvec
*fshift
,const t_pbc
*pbc
,
65 real lambda
,real
*dvdlambda
);
66 /* Calculate the reaction-field energy correction for this node:
67 * epsfac q_i q_j (k_rf r_ij^2 - c_rf)
68 * and force correction for all excluded pairs, including self pairs.
71 extern void calc_rffac(FILE *fplog
,int eel
,real eps_r
,real eps_rf
,
74 real
*kappa
,real
*krf
,real
*crf
);
75 /* Determine the reaction-field constants */
77 extern void init_generalized_rf(FILE *fplog
,
78 const gmx_mtop_t
*mtop
,const t_inputrec
*ir
,
80 /* Initialize the generalized reaction field parameters */
84 extern void make_wall_tables(FILE *fplog
,
85 const t_inputrec
*ir
,const char *tabfn
,
86 const gmx_groups_t
*groups
,
89 extern real
do_walls(t_inputrec
*ir
,t_forcerec
*fr
,matrix box
,t_mdatoms
*md
,
90 rvec x
[],rvec f
[],real lambda
,real Vlj
[],t_nrnb
*nrnb
);
94 extern t_forcerec
*mk_forcerec(void);
96 #define GMX_MAKETABLES_FORCEUSER (1<<0)
97 #define GMX_MAKETABLES_14ONLY (1<<1)
99 extern t_forcetable
make_tables(FILE *fp
,const t_forcerec
*fr
,
100 bool bVerbose
,const char *fn
,
101 real rtab
,int flags
);
102 /* Return tables for inner loops. When bVerbose the tables are printed
106 extern 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 extern t_forcetable
make_gb_table(FILE *out
,const t_forcerec
*fr
,
116 extern void pr_forcerec(FILE *fplog
,t_forcerec
*fr
,t_commrec
*cr
);
119 forcerec_set_ranges(t_forcerec
*fr
,
120 int ncg_home
,int ncg_force
,
121 int natoms_force
,int natoms_f_novirsum
);
122 /* Set the number of cg's and atoms for the force calculation */
124 extern void init_forcerec(FILE *fplog
,
127 const t_inputrec
*ir
,
128 const gmx_mtop_t
*mtop
,
137 /* The Force rec struct must be created with mk_forcerec
138 * The booleans have the following meaning:
139 * bSetQ: Copy the charges [ only necessary when they change ]
140 * bMolEpot: Use the free energy stuff per molecule
141 * print_force >= 0: print forces for atoms with force >= print_force
144 extern void init_enerdata(int ngener
,int n_flambda
,gmx_enerdata_t
*enerd
);
145 /* Intializes the energy storage struct */
147 extern void destroy_enerdata(gmx_enerdata_t
*enerd
);
148 /* Free all memory associated with enerd */
150 extern void reset_enerdata(t_grpopts
*opts
,
151 t_forcerec
*fr
,bool bNS
,
152 gmx_enerdata_t
*enerd
,
154 /* Resets the energy data, if bNS=TRUE also zeros the long-range part */
156 extern void sum_epot(t_grpopts
*opts
,gmx_enerdata_t
*enerd
);
157 /* Locally sum the non-bonded potential energy terms */
159 extern void sum_dhdl(gmx_enerdata_t
*enerd
,double lambda
,t_inputrec
*ir
);
160 /* Sum the free energy contributions */
162 extern void update_forcerec(FILE *fplog
,t_forcerec
*fr
,matrix box
);
163 /* Updates parameters in the forcerec that are time dependent */
165 /* Compute the average C6 and C12 params for LJ corrections */
166 extern void set_avcsixtwelve(FILE *fplog
,t_forcerec
*fr
,
167 const gmx_mtop_t
*mtop
);
169 /* The state has changed */
170 #define GMX_FORCE_STATECHANGED (1<<0)
171 /* Do neighbor searching */
172 #define GMX_FORCE_NS (1<<1)
173 /* Calculate bonded energies/forces */
174 #define GMX_FORCE_BONDED (1<<2)
175 /* Calculate non-bonded energies/forces */
176 #define GMX_FORCE_NONBONDED (1<<3)
177 /* Calculate forces (not only energies) */
178 #define GMX_FORCE_FORCES (1<<4)
179 /* Calculate the virial */
180 #define GMX_FORCE_VIRIAL (1<<5)
182 #define GMX_FORCE_DHDL (1<<6)
183 /* Normally one want all energy terms and forces */
184 #define GMX_FORCE_ALLFORCES (GMX_FORCE_BONDED | GMX_FORCE_NONBONDED | GMX_FORCE_FORCES)
186 extern void do_force(FILE *log
,t_commrec
*cr
,
187 t_inputrec
*inputrec
,
188 gmx_step_t step
,t_nrnb
*nrnb
,gmx_wallcycle_t wcycle
,
191 gmx_groups_t
*groups
,
192 matrix box
,rvec x
[],history_t
*hist
,
196 gmx_enerdata_t
*enerd
,t_fcdata
*fcd
,
197 real lambda
,t_graph
*graph
,
198 t_forcerec
*fr
,gmx_vsite_t
*vsite
,rvec mu_tot
,
199 double t
,FILE *field
,gmx_edsam_t ed
,
202 /* Communicate coordinates (if parallel).
203 * Do neighbor searching (if necessary).
205 * Communicate forces (if parallel).
206 * Spread forces for vsites (if present).
208 * f is always required.
211 extern void ns(FILE *fplog
,
216 gmx_groups_t
*groups
,
224 gmx_grppairener_t
*grppener
,
227 /* Call the neighborsearcher */
229 extern void do_force_lowlevel(FILE *fplog
,
236 gmx_wallcycle_t wcycle
,
242 gmx_enerdata_t
*enerd
,
256 /* Call all the force routines */
259 #endif /* _force_h */