IMD::IMD(const ActionOptions& ao):
Action(ao),
ActionAtomistic(ao),
ActionPilot(ao),
host("localhost"),
port(0),
wait(false),
wrap(false),
sock(NULL),
clientsock(NULL),
connected(false),
transferRate(100),
fscale(1.0)
{
natoms=plumed.getAtoms().getNatoms();
std::vector<AtomNumber> index(natoms);
for(int i=0;i<natoms;i++) index[i].setIndex(i);
requestAtoms(index);
coord.resize(natoms*3,float(0.0));
forces.resize(natoms*3,0.0);
parseFlag("WAIT",wait);
bool nowait=false;
parseFlag("NOWAIT",nowait);
if(nowait)wait=false;
parseFlag("WRAP",wrap);
parse("PORT",port);
parse("HOST",host);
parse("FSCALE",fscale);
checkRead();
log.printf(" with host %s\n",host.c_str());
log.printf(" with port %d\n",port);
if(wait) log.printf(" waiting for a connection\n");
else log.printf(" not waiting for a connection\n");
if(wrap) log.printf(" wrapping atoms\n");
else log.printf(" not wrapping atoms\n");
log.printf(" WMD forces will be scaled by %f\n",fscale);
if(comm.Get_rank()==0){
vmdsock_init();
sock = vmdsock_create();
vmdsock_bind(sock, port);
vmdsock_listen(sock);
}
connect();
}
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);
}
