int tclcommand_imd_print_check_connect(Tcl_Interp *interp)
{
/* handshaking */
if (vmdsock_selread(initsock, 0) > 0) {
int32_t length;
sock = vmdsock_accept(initsock);
if (imd_handshake(sock)) {
Tcl_AppendResult(interp, "IMD handshake failed. Wrong VMD version ?",
(char *) NULL);
vmdsock_destroy(sock);
sock = 0;
return (TCL_ERROR);
}
sleep(1);
if ((vmdsock_selread(sock, 0) != 1) ||
(imd_recv_header(sock, &length) != IMD_GO)) {
Tcl_AppendResult(interp, "No go from VMD. Wrong VMD version ?",
(char *) NULL);
vmdsock_destroy(sock);
sock = 0;
return (TCL_ERROR);
}
sleep(1);
}
return (TCL_OK);
}
int VMDCollab::connect(const char *host, int port) {
if (clientsock) {
msgErr << "Already connected to another vmdcollab server" << sendmsg;
return FALSE;
}
if (!(clientsock = vmdsock_create())) {
msgErr << "Could not create socket." << sendmsg;
return FALSE;
}
int numTries = 3;
for (int i=0; i<numTries; i++) {
if (vmdsock_connect(clientsock, host, port)) {
msgErr << "Could not connect to vmdcollab server at " << host << ":" << port << sendmsg;
msgErr << "Error: " << strerror(errno) << sendmsg;
} else {
// success
return TRUE;
}
// sleep for a second; maybe the server just hasn't started yet
vmd_sleep(1);
}
// failed
msgErr << "VMDCollab giving up after " << numTries << " seconds." << sendmsg;
vmdsock_destroy(clientsock);
clientsock = NULL;
return FALSE;
}
int VMDCollab::startserver(int port) {
if (serversock) {
msgErr << "Already running a server on port " << port << sendmsg;
return FALSE;
}
void *serversock = vmdsock_create();
if (!serversock) {
msgErr << "Could not create socket." << sendmsg;
return FALSE;
}
if (vmdsock_bind(serversock, port)) {
msgErr << "Could not bind vmdcollab server to port " << port
<< sendmsg;
vmdsock_destroy(serversock);
return FALSE;
}
vmdsock_listen(serversock);
wkf_thread_t serverthread;
if (wkf_thread_create(&serverthread,
serverproc, // my thread routine
serversock // context for thread
)) {
msgErr << "VMDCollab: unable to create server thread" << sendmsg;
} else {
msgInfo << "Starting VMDCollab bounce server." << sendmsg;
}
return TRUE;
}
int VMDCollab::check_event() {
if (!clientsock) return FALSE;
eval_in_progress = TRUE;
char buf[VMDCOLLAB_MSGSIZE];
while (vmdsock_selread(clientsock, 0) > 0) {
if (imd_readn(clientsock, buf, VMDCOLLAB_MSGSIZE) != VMDCOLLAB_MSGSIZE) {
vmdsock_shutdown(clientsock);
vmdsock_destroy(clientsock);
clientsock = NULL;
break;
}
runcommand(new TclEvalEvent(buf));
}
eval_in_progress = FALSE;
return TRUE;
}
int tclcommand_imd_print_drain_socket(Tcl_Interp *interp)
{
while (vmdsock_selread(sock,0) > 0) {
int32_t length;
IMDType type = imd_recv_header(sock, &length);
switch (type) {
case IMD_MDCOMM:
/* ignore forces for now */
Tcl_AppendResult(interp, "IMD force feedback not yet implemented",
(char *) NULL);
return (TCL_ERROR);
/* Expect the msglength to give number of indicies, and the data
message to consist of first the indicies, then the coordinates
in xyz1 xyz2... format.
int32_t *addindices = new int32_t[length];
float *addforces = new float[3*length];
if (imd_recv_mdcomm(sock, length, addindices, addforces))
throw Error(IOERROR);
oversized tmp buffer
int32_t *tmpindices = new int32_t[n_atoms + length];
float *tmpforces = new float[3*(n_atoms + length)];
int32_t tmpatoms = n_atoms;
for (int i = 0; i < tmpatoms; i++) {
tmpindices[i] = indices[i];
tmpforces[3*i ] = forces[3*i];
tmpforces[3*i + 1] = forces[3*i + 1];
tmpforces[3*i + 2] = forces[3*i + 2];
}
for (int i = 0; i < length; i++) {
int32_t index = addindices[i];
check if there is a force for this atom already
int j;
for (j = 0; j < tmpatoms; j++)
if (tmpindices[j] == index)
break;
if (j == tmpatoms) {
tmpindices[j] = index;
tmpatoms++;
}
tmpforces[3*j ] = addforces[3*i ];
tmpforces[3*j + 1] = addforces[3*i + 1];
tmpforces[3*j + 2] = addforces[3*i + 2];
}
if (n_atoms > 0) {
delete[] indices;
delete[] forces;
}
n_atoms = tmpatoms;
indices = new int32_t[n_atoms];
forces = new float[3*n_atoms];
cout << "now forces are" << endl;
for (int i = 0; i < n_atoms; i++) {
indices[i] = tmpindices[i];
forces[3*i ] = tmpforces[3*i];
forces[3*i + 1] = tmpforces[3*i + 1];
forces[3*i + 2] = tmpforces[3*i + 2];
cout << indices[i] << " force "
<< forces[3*i ] << " "
<< forces[3*i + 1] << " "
<< forces[3*i + 2] << endl;
}
cout << "end" << endl;
*/
break;
case IMD_TRATE:
transfer_rate = length;
break;
case IMD_IOERROR:
vmdsock_destroy(sock);
sock = 0;
Tcl_AppendResult(interp, "IMD reports IO error",
(char *) NULL);
return (TCL_ERROR);
case IMD_DISCONNECT:
case IMD_KILL:
vmdsock_destroy(sock);
sock = 0;
Tcl_AppendResult(interp, "no connection",
(char *) NULL);
return (TCL_OK);
case IMD_ENERGIES:
case IMD_FCOORDS:
Tcl_AppendResult(interp, "IMD protocol failure: unexpected token.",
(char *) NULL);
return (TCL_ERROR);
break;
default: ;
}
}
return (TCL_OK);
}
int tclcommand_imd(ClientData data, Tcl_Interp *interp,
int argc, char **argv)
{
if (argc < 2) {
Tcl_AppendResult(interp, "wrong # args: should be \"",
argv[0], " connect|disconnect|listen|positions|energies ?values?\"",
(char *) NULL);
return (TCL_ERROR);
}
if (ARG1_IS_S("connect")) {
/* connect to vmd */
int port = 12346;
if (argc > 3) {
Tcl_AppendResult(interp, "wrong # args: should be \"",
argv[0], " connect ?port?\"",
(char *) NULL);
return (TCL_ERROR);
}
if (argc == 3)
if (!ARG_IS_I(2, port))
return (TCL_ERROR);
if (sock)
vmdsock_destroy(sock);
if (initsock)
vmdsock_destroy(initsock);
sock = 0;
initsock = 0;
vmdsock_init();
initsock = vmdsock_create();
if (vmdsock_bind(initsock, port) != 0) {
Tcl_AppendResult(interp, "IMD bind failed. Port already in use ?",
(char *) NULL);
vmdsock_destroy(initsock);
initsock = 0;
return (TCL_ERROR);
}
if (vmdsock_listen(initsock)) {
Tcl_AppendResult(interp, "IMD listen failed. Port already in use ?",
(char *) NULL);
vmdsock_destroy(initsock);
initsock = 0;
return (TCL_ERROR);
}
return (TCL_OK);
}
if (ARG1_IS_S("disconnect")) {
if (argc > 2) {
Tcl_AppendResult(interp, "wrong # args: should be \"",
argv[0], " disconnect\"",
(char *) NULL);
return (TCL_ERROR);
}
if (sock)
vmdsock_destroy(sock);
if (initsock)
vmdsock_destroy(initsock);
sock = 0;
initsock = 0;
Tcl_AppendResult(interp, "no connection",
(char *) NULL);
return (TCL_OK);
}
if (ARG1_IS_S("listen")) {
/* wait until vmd connects */
int cnt = 3600;
if (argc != 3) {
Tcl_AppendResult(interp, "wrong # args: should be \"",
argv[0], " listen <secs>\"",
(char *) NULL);
return (TCL_ERROR);
}
if (!ARG_IS_I(2, cnt))
return (TCL_ERROR);
while (initsock && !sock && cnt--) {
if (tclcommand_imd_print_check_connect(interp) == TCL_ERROR)
return (TCL_ERROR);
sleep(1);
}
if (!sock)
Tcl_AppendResult(interp, "no connection",
(char *) NULL);
else {
if (tclcommand_imd_print_drain_socket(interp) == TCL_ERROR)
return (TCL_ERROR);
Tcl_AppendResult(interp, "connected",
(char *) NULL);
}
return (TCL_OK);
}
if (ARG1_IS_S("positions"))
return tclcommand_imd_parse_pos(interp, argc, argv);
if (ARG1_IS_S("energies")) {
Tcl_AppendResult(interp, "Sorry. imd energies not yet implemented",
(char *) NULL);
return (TCL_ERROR);
}
Tcl_AppendResult(interp, "imd: unkown job.",
(char *) NULL);
return (TCL_ERROR);
}
void *VMDCollab::serverproc(void *serversock) {
ResizeArray<void *>clients;
char buf[VMDCOLLAB_MSGSIZE];
int i, j;
while (1) {
// if we have no clients, hang until someone connects
// otherwise, just check for pending connections
if (vmdsock_selread(serversock, 0) > 0) {
msgInfo << "serversock became readable" << sendmsg;
void *clientsock = vmdsock_accept(serversock);
if (clientsock) {
msgInfo << "VMDCollab accepting connection" << sendmsg;
clients.append(clientsock);
}
} else if (vmdsock_selwrite(serversock, 0)) {
msgInfo << "serversock became writable; exiting..." << sendmsg;
break;
}
// Loop through one socket at a time. If incoming data is found,
// drain it before moving on, on the assumption that we only want
// commands from one VMD at a time to be propagated to the other
// clients.
for (i=0; i<clients.num(); i++) {
void *client = clients[i];
while (vmdsock_selread(client, 0) > 0) {
memset(buf, 0, VMDCOLLAB_MSGSIZE);
if (imd_readn(client, buf, VMDCOLLAB_MSGSIZE) != VMDCOLLAB_MSGSIZE) {
msgInfo << "client sent incomplete message, shutting it down"
<< sendmsg;
vmdsock_shutdown(client);
vmdsock_destroy(client);
clients.remove(clients.find(client));
break;
}
// send to all other clients
for (j=0; j<clients.num(); j++) {
void *dest = clients[j];
if (dest != client) {
imd_writen(clients[j], buf, VMDCOLLAB_MSGSIZE);
}
} // loop over clients other than sender
} // while client is readable
} // loop over clients
vmd_msleep(10);
}
// if here, then the serversock got shut down, indicating that it's
// time to die.
msgInfo << "VMDCollab shutting down server" << sendmsg;
for (i=0; i<clients.num(); i++) {
void *client = clients[i];
strcpy(buf, "exit");
imd_writen(client, buf, VMDCOLLAB_MSGSIZE);
vmdsock_shutdown(client);
vmdsock_destroy(client);
}
vmdsock_destroy(serversock);
return NULL;
}
void VMDCollab::disconnect() {
if (!clientsock) return;
vmdsock_shutdown(clientsock);
vmdsock_destroy(clientsock);
clientsock = NULL;
}
void IMD::receive(){
if(!connected) return;
if(clientsock){
IMDType type;
int length;
int itype;
while (vmdsock_selread(clientsock,0) > 0) {
type = imd_recv_header(clientsock, &length);
if(type==IMD_MDCOMM){
int32* vmd_atoms = new int32[length];
float* vmd_forces = new float[3*length];
imd_recv_mdcomm(clientsock, length, vmd_atoms, vmd_forces);
for(int i=0;i<length;i++){
forces[3*vmd_atoms[i]+0]=vmd_forces[3*i+0];
forces[3*vmd_atoms[i]+1]=vmd_forces[3*i+1];
forces[3*vmd_atoms[i]+2]=vmd_forces[3*i+2];
}
delete [] vmd_atoms;
delete [] vmd_forces;
itype=0;
comm.Bcast(&itype,1,0);
comm.Bcast(&forces[0],forces.size(),0);
}else if(type==IMD_DISCONNECT){
vmdsock_destroy(clientsock);
clientsock=NULL;
for(unsigned i=0;i<forces.size();i++) forces[i]=0.0;
connected=false;
itype=1;
comm.Bcast(&itype,1,0);
break;
}else if(type==IMD_TRATE){
if(length<1) length=1;
itype=2;
log.printf("IMD: setting transfer rate to %d\n",length);
transferRate=length;
comm.Bcast(&itype,1,0);
comm.Bcast(&transferRate,1,0);
}else if(type==IMD_KILL){
log.printf("IMD: killing simulation\n");
itype=3;
comm.Bcast(&itype,1,0);
plumed.exit();
}
}
itype=-1;
comm.Bcast(&itype,1,0);
}
if(comm.Get_rank()!=0){
int itype;
while(true){
comm.Bcast(&itype,1,0);
if(itype==-1)break;
else if(itype==0) comm.Bcast(&forces[0],forces.size(),0);
else if(itype==1) {
for(unsigned i=0;i<forces.size();i++) forces[i]=0.0;
connected=false;
}
else if(itype==2) comm.Bcast(&transferRate,1,0);
else if(itype==3) plumed.exit();
else plumed_error();
}
}
}