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42 * \brief Implementation of the AdResS method
46 #include "types/simple.h"
49 /** \brief calculates the AdResS weight of a particle
51 * \param[in] x position of the particle
52 * \param[in] adresstype type of address weight function
53 * eAdressOff - explicit simulation
54 * eAdressConst - constant weight all over the box
55 * eAdressXSplit - split in x direction with ref as center
56 * eAdressSphere - spherical splitting with ref as center
57 * else - weight = 1 - explicit simulation
58 * \param[in] adressr radius/size of the explicit zone
59 * \param[in] adressw size of the hybrid zone
60 * \param[in] ref center of the explicit zone
61 * for adresstype 1 - unused
62 * for adresstype 2 - only ref[0] is used
63 * \param[in] pbc for calculating shortest distance to ref
65 * \return weight of the particle
77 /** \brief update the weight of all coarse-grained particles in several charge groups for com vsites
79 * \param[in,out] fplog log file in case of debug
80 * \param[in] cg0 first charge group to update
81 * \param[in] cg1 last+1 charge group to update
82 * \param[in] cgs block containing the cg index
83 * \param[in] x array with all the particle positions
84 * \param[in] fr the forcerec containing all the parameters
85 * \param[in,out] mdatoms the struct containing all the atoms properties
86 * \param[in] pbc for shortest distance in adress_weight
89 update_adress_weights_com(FILE * fplog,
98 /** \brief update the weight of all coarse-grained particles for cog vsites
100 * \param[in] ip contains interaction parameters, in this case the number of constructing atoms n for vsitesn
101 * \param[in] ilist list of interaction types, in this case the virtual site types are what's important
102 * \param[in] x array with all the particle positions
103 * \param[in] fr the forcerec containing all the parameters
104 * \param[in,out] mdatoms the struct containing all the atoms properties
105 * \param[in] pbc for shortest distance in adress_weight
108 update_adress_weights_cog(t_iparams ip[],
114 /** \brief update the weight of all coarse-grained particles in several charge groups for atom vsites
116 * \param[in] cg0 first charge group to update
117 * \param[in] cg1 last+1 charge group to update
118 * \param[in] cgs block containing the cg index
119 * \param[in] x array with all the particle positions
120 * \param[in] fr the forcerec containing all the parameters
121 * \param[in,out] mdatoms the struct containing all the atoms properties
122 * \param[in] pbc for shortest distance in adress_weight
125 update_adress_weights_atom(int cg0,
134 update_adress_weights_atom_per_atom(int cg0,
142 /** \brief add AdResS IC thermodynamic force to f_novirsum
144 * \param[in] cg0 first charge group to update
145 * \param[in] cg1 last+1 charge group to update
146 * \param[in] cgs block containing the cg index
147 * \param[in] x array with all the particle positions
148 * \param[in,out] f the force array pointing at f_novirsum from sim_util.c
149 * \param[in] fr the forcerec containing all the parameters
150 * \param[in] mdatoms the struct containing all the atoms properties
151 * \param[in] pbc for shortest distance to fr->adress_refs
154 adress_thermo_force(int cg0,
163 void adress_set_kernel_flags(int n_ex, int n_hyb, int n_cg, t_mdatoms * mdatoms);
165 /* functions to look up if a energy group is explicit or coarse-grained*/
166 gmx_bool egp_explicit(t_forcerec * fr, int egp_nr);
167 gmx_bool egp_coarsegrained(t_forcerec * fr, int egp_nr);