Gromacs
5.1.2
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This structure contains data needed for each of the groups involved in swapping: ions, water, and channels.
Public Attributes | |
int | nat |
Number of atoms in the group. | |
int | apm |
Number of atoms in each molecule. | |
atom_id * | ind |
Global atom indices of the group. | |
atom_id * | ind_loc |
Local atom indices of the group. | |
int | nat_loc |
Number of local group atoms. | |
int | nalloc_loc |
Allocation size for ind_loc. | |
rvec * | xc |
Collective array of group atom positions. | |
ivec * | xc_shifts |
Current (collective) shifts. | |
ivec * | xc_eshifts |
Extra shifts since last DD step. | |
rvec * | xc_old |
Old (collective) positions. | |
real * | qc |
Collective array of charges. | |
int * | c_ind_loc |
Position of local atoms in the collective array, [0..nat_loc]. | |
real * | m |
Masses (can be omitted) | |
unsigned char * | comp_from |
(Collective) Stores from which compartment this atom has come. More... | |
unsigned char * | comp_now |
In which compartment this ion is now. | |
unsigned char * | channel_label |
Which channel was passed at last by this ion? | |
rvec | center |
Center of the group; COM if masses are used. | |
unsigned char* swap_group::comp_from |
(Collective) Stores from which compartment this atom has come.
This way we keep track of through which channel an ion permeates (only used for the ion group)