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2016.6
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Gromacs
2016.6
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Collaboration diagram for t_gmx_IMD: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... | |
| IMDSocket * | socket |
| The IMD socket on the master node. More... | |
| IMDSocket * | clientsocket |
| 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... | |
| IMDEnergyBlock * | energies |
| Pointer to energies we send back. More... | |
| gmx_int32_t | vmd_nforces |
| Number of VMD forces. More... | |
| gmx_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... | |
| 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.
| gmx_int32_t* t_gmx_IMD::vmd_f_ind |
VMD forces indices.
| float* t_gmx_IMD::vmd_forces |
The VMD forces flat in memory.
| gmx_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.
1.8.5