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t_gmx_IMD Struct Reference
+ Collaboration diagram for t_gmx_IMD:

Description

IMD (interactive molecular dynamics) main data structure.

Contains private IMD data

Public Attributes

FILE * outf
 Output file for IMD data, mainly forces. More...
 
int nat
 Number of atoms that can be pulled via IMD. More...
 
int nat_loc
 Part of the atoms that are local. More...
 
int * ind
 Global indices of the IMD atoms. More...
 
int * ind_loc
 Local indices of the IMD atoms. More...
 
int nalloc_loc
 Allocation size for ind_loc. More...
 
rvec * xa
 Positions for all IMD atoms assembled on the master node. More...
 
ivec * xa_shifts
 Shifts for all IMD atoms, to make molecule(s) whole. More...
 
ivec * xa_eshifts
 Extra shifts since last DD step. More...
 
rvec * xa_old
 Old positions for all IMD atoms on master. More...
 
int * xa_ind
 Position of each local atom in the collective array. More...
 
int nstimd
 Global IMD frequency, known to all nodes. More...
 
int nstimd_new
 New frequency from IMD client, master only. More...
 
int nstimd_def
 Default IMD frequency when disconnected. More...
 
int port
 Port to use for network socket. More...
 
IMDSocketsocket
 The IMD socket on the master node. More...
 
IMDSocketclientsocket
 The IMD socket on the client. More...
 
int length
 Length we got with last header. More...
 
gmx_bool bWConnect
 Shall we block and wait for connection?
 
gmx_bool bTerminated
 Set if MD is terminated. More...
 
gmx_bool bTerminatable
 Set if MD can be terminated. More...
 
gmx_bool bConnected
 Set if connection is present. More...
 
gmx_bool bNewForces
 Set if we received new forces. More...
 
gmx_bool bForceActivated
 Set if pulling from VMD is allowed. More...
 
IMDEnergyBlockenergies
 Pointer to energies we send back. More...
 
int32_t vmd_nforces
 Number of VMD forces. More...
 
int32_t * vmd_f_ind
 VMD forces indices. More...
 
float * vmd_forces
 The VMD forces flat in memory. More...
 
int nforces
 Number of actual MD forces; this gets communicated to the clients. More...
 
int * f_ind
 Force indices. More...
 
rvec * f
 The IMD pulling forces. More...
 
char * forcesendbuf
 Buffer for force sending. More...
 
char * coordsendbuf
 Buffer for coordinate sending. More...
 
char * energysendbuf
 Send buffer for energies. More...
 
rvec * sendxbuf
 Buffer to make molecules whole before sending. More...
 
t_block mols
 Molecules block in IMD group. More...
 
int old_nforces
 Old value for nforces. More...
 
int * old_f_ind
 Old values for force indices. More...
 
rvec * old_forces
 Old values for IMD pulling forces. More...
 

Member Data Documentation

gmx_bool t_gmx_IMD::bConnected

Set if connection is present.

gmx_bool t_gmx_IMD::bForceActivated

Set if pulling from VMD is allowed.

gmx_bool t_gmx_IMD::bNewForces

Set if we received new forces.

gmx_bool t_gmx_IMD::bTerminatable

Set if MD can be terminated.

gmx_bool t_gmx_IMD::bTerminated

Set if MD is terminated.

IMDSocket* t_gmx_IMD::clientsocket

The IMD socket on the client.

char* t_gmx_IMD::coordsendbuf

Buffer for coordinate sending.

IMDEnergyBlock* t_gmx_IMD::energies

Pointer to energies we send back.

char* t_gmx_IMD::energysendbuf

Send buffer for energies.

rvec* t_gmx_IMD::f

The IMD pulling forces.

int* t_gmx_IMD::f_ind

Force indices.

char* t_gmx_IMD::forcesendbuf

Buffer for force sending.

int* t_gmx_IMD::ind

Global indices of the IMD atoms.

int* t_gmx_IMD::ind_loc

Local indices of the IMD atoms.

int t_gmx_IMD::length

Length we got with last header.

t_block t_gmx_IMD::mols

Molecules block in IMD group.

int t_gmx_IMD::nalloc_loc

Allocation size for ind_loc.

int t_gmx_IMD::nat

Number of atoms that can be pulled via IMD.

int t_gmx_IMD::nat_loc

Part of the atoms that are local.

int t_gmx_IMD::nforces

Number of actual MD forces; this gets communicated to the clients.

int t_gmx_IMD::nstimd

Global IMD frequency, known to all nodes.

int t_gmx_IMD::nstimd_def

Default IMD frequency when disconnected.

int t_gmx_IMD::nstimd_new

New frequency from IMD client, master only.

int* t_gmx_IMD::old_f_ind

Old values for force indices.

rvec* t_gmx_IMD::old_forces

Old values for IMD pulling forces.

int t_gmx_IMD::old_nforces

Old value for nforces.

FILE* t_gmx_IMD::outf

Output file for IMD data, mainly forces.

int t_gmx_IMD::port

Port to use for network socket.

rvec* t_gmx_IMD::sendxbuf

Buffer to make molecules whole before sending.

IMDSocket* t_gmx_IMD::socket

The IMD socket on the master node.

int32_t* t_gmx_IMD::vmd_f_ind

VMD forces indices.

float* t_gmx_IMD::vmd_forces

The VMD forces flat in memory.

int32_t t_gmx_IMD::vmd_nforces

Number of VMD forces.

rvec* t_gmx_IMD::xa

Positions for all IMD atoms assembled on the master node.

ivec* t_gmx_IMD::xa_eshifts

Extra shifts since last DD step.

int* t_gmx_IMD::xa_ind

Position of each local atom in the collective array.

rvec* t_gmx_IMD::xa_old

Old positions for all IMD atoms on master.

ivec* t_gmx_IMD::xa_shifts

Shifts for all IMD atoms, to make molecule(s) whole.


The documentation for this struct was generated from the following file: