Gromacs
5.1
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Main (private) data structure for the position swapping protocol.
Public Attributes | |
int | swapdim |
One of XX, YY, ZZ. | |
t_pbc * | pbc |
Needed to make molecules whole. More... | |
FILE * | fpout |
Output file. More... | |
t_group | group [eGrpNr] |
Ions, solvent or channels? | |
t_compartment | comp [eCompNR][eIonNR] |
Data for a specific compartment and ion type. More... | |
t_compartment | compsol [eCompNR] |
Solvent compartments. More... | |
int | fluxfromAtoB [eChanNR][eIonNR] |
Net flux per channels and ion type. More... | |
int | ncyl0ions |
Number of ions residing in channel 0. More... | |
int | ncyl1ions |
Same for channel 1. More... | |
int | cyl0and1 |
Ions assigned to cyl0 and cyl1. More... | |
int * | fluxleak |
Pointer to a single int value holding the flux not going through any of the channels. More... | |
real | deltaQ |
The charge imbalance between the compartments. More... | |
t_compartment t_swap::comp[eCompNR][eIonNR] |
Data for a specific compartment and ion type.
t_compartment t_swap::compsol[eCompNR] |
Solvent compartments.
int t_swap::cyl0and1 |
Ions assigned to cyl0 and cyl1.
Not good.
real t_swap::deltaQ |
The charge imbalance between the compartments.
int t_swap::fluxfromAtoB[eChanNR][eIonNR] |
Net flux per channels and ion type.
int* t_swap::fluxleak |
Pointer to a single int value holding the flux not going through any of the channels.
FILE* t_swap::fpout |
Output file.
int t_swap::ncyl0ions |
Number of ions residing in channel 0.
int t_swap::ncyl1ions |
Same for channel 1.
t_pbc* t_swap::pbc |
Needed to make molecules whole.