main (int argc, char **argv)
{
char c, fname[64], buf[64], resp[32], val[12], config[128];
int i, j, debug=0, clear = 1, nimages=1, delay=0, interactive=1;
int nsegs, pagenum, nvals, imnum=0;
void *data;
char *cdata, *cp;
int *idata, *ip;
short *sdata, *sp;
double stime, etime;
/* Process command-line arguments.
*/
strcpy (fname, "\0");
for (i=1; i < argc; i++) {
if (strncmp (argv[i], "-cache", 2) == 0) {
strcpy (fname, argv[++i]);
} else if (strncmp (argv[i], "-delay", 2) == 0) {
delay = atoi (argv[++i]);
} else if (strncmp (argv[i], "-x", 2) == 0) {
debug++;
} else if (strncmp (argv[i], "-nimages", 2) == 0) {
nimages = atoi (argv[++i]);
} else if (strncmp (argv[i], "-keep", 2) == 0) {
clear = 0;
} else if (strncmp (argv[i], "-interactive", 2) == 0) {
interactive = 1;
} else if (strncmp (argv[i], "-batch", 2) == 0) {
interactive = 0;
} else if (strncmp (argv[i], "-help", 2) == 0) {
printHelp ();
exit (0);
} else
printf ("Unrecognized option: %s\n", argv[i]);
}
/* Initialize the config string.
*/
sprintf (config, "debug=%d,cache_file=%s", debug, fname);
/* Open/Attach to the cache.
*/
printf ("Opening cache....\n");
if ((smc = smcOpen (config)) == (smCache_t *)NULL)
fprintf (stderr, "Error opening cache, invalid file?.\n");
/* Simulate the readout sequence>
*/
for (i=1; i <= nimages; i++) {
printf ("Generating image %d ....", i);
simMetaData (); /* pre-readout header */
simData (); /* pixel data */
simMetaData (); /* post-readout header */
printf ("done.\n");
sleep (delay); /* pause requested time */
}
/* Once we're done, see if we want drop into a command mode.
*/
if (interactive) {
imnum = nimages;
/* Command loop */
printf ("%s (%d)> ", argv[0], getpid());
while ((c = getchar())) {
switch (c) {
case 'n': /* new sequence */
stime = smUtilTime();
nimages = optargi ();
nimages = max (1, nimages);
for (i=0; i < nimages; i++) {
printf ("Generating readout %d (%d/%d) ....",
imnum++, smc->npages, smc->top);
simMetaData ();
simData ();
simMetaData ();
printf ("done.\n");
}
etime = smUtilTime();
printf ("Created %d images in %f sec\n",nimages,(etime-stime));
break;
case 'd': /* detach from segment */
smcListPages (smc, -1);
printf ("which page? "); scanf ("%d", &pagenum);
page = &smc->pdata[pagenum];
if (page->ac_locked)
printf ("Page is locked for access.\n");
else
smcDetach (smc, page, FALSE);
break;
case 'l': /* list segments */
nsegs = optargi ();
if (nsegs < 0 && smc->npages == 0) {
printf ("No pages yet allocated, showing first 8.\n");
smcListPages (smc, 8);
} else
smcListPages (smc, nsegs);
break;
case 'i': /* initialize cache */
case 'I':
if (smc) {
int stat;
printf ("Initializing cache....\n");
stat = smcInitialize (smc);
if (stat && debug)
smcPrintCacheInfo (smc, "After Initialize:");
} else
printf ("Cannot initialize() before open()\n");
break;
case '\n':
printf ("%s (%d)> ", argv[0], getpid());
continue;
case 'p': /* print cache info */
if (smc) {
smcPrintCacheInfo (smc, (char *)NULL);
smcPrintCfgInfo (&smc->sysConfig, (char *)NULL);
} else
printf ("Null cache ptr, try opening a cache first.\n");
break;
case 'q': /* quit */
case 'C': /* close cache */
printf ("free cache? "); scanf ("%s", val);
smc = smcClose (smc, is_true(val[0]));
printf ("After smcClose(): smc = 0x%x\n", smc);
break;
case 'g': /* print segment data */
smcListPages (smc, -1);
printf ("which page? "); scanf ("%d", &pagenum);
page = &smc->pdata[pagenum];
if (page->ac_locked)
printf ("Page is locked for access.\n");
else {
printf ("how many lines? "); scanf ("%d", &nvals);
if (page->type == TY_META) {
cdata = (char *)smcGetPageData (page);
for (cp=cdata, i=0; i < nvals; i++) {
printf ("%.80s", cp);
cp += 80;
}
} else {
idata = (int *)smcGetPageData (page);
for (i=0; i < nvals; i++)
printf ("(%d) %s", idata[i],(i&&(i%4==0))?"\n":"");
}
printf ("\n");
}
break;
default:
printf ("Unknown command: '%c'\n", c);
}
if (c == 'q' || c == 'C')
break;
}
}
printf ("Done\n");
if (smc && !interactive)
smcClose (smc, clear);
}
void
EReplicaExchangeSimulation::initialisation()
{
preSimInit();
for (unsigned int i = 0; i < nSims; i++)
{
setupSim(Simulations[i],
vm["config-file"].as<std::vector<std::string> >()[i]);
Simulations[i].initialise();
postSimInit(Simulations[i]);
}
//Ensure we are in the right ensemble for all simulations
for (size_t i = nSims; i != 0;)
if (dynamic_cast<const dynamo::EnsembleNVT* >(Simulations[--i].getEnsemble().get()) == NULL)
M_throw() << vm["config-file"].as<std::vector<std::string> >()[i]
<< " does not have an NVT ensemble";
//Ensure the types of the simulation Liouvilleans match
for (size_t i(1); i < nSims; ++i)
if (typeid(Simulations[i].dynamics.getLiouvillean())
!= typeid(Simulations[0].dynamics.getLiouvillean()))
M_throw() << vm["config-file"].as<std::vector<std::string> >()[i]
<< " does not have the same Liouvillean type as "
<< vm["config-file"].as<std::vector<std::string> >()[0];
//Test a thermostat is available
for (unsigned int i = 0; i < nSims; i++)
if (Simulations[i].getSystem("Thermostat") == NULL)
M_throw() << "Could not find the Thermostat for system " << i
<< "\nFilename " << vm["config-file"].as<std::vector<std::string> >()[i];
//Set up the replex organisation
temperatureList.clear();
for (unsigned int i = 1; i < nSims; i++)
if (Simulations[0].N != Simulations[i].N)
M_throw() << "Every replica configuration file must have the same number of particles!";
for (unsigned int i = 0; i < nSims; i++)
{
bool didWork = false;
BOOST_FOREACH(shared_ptr<System>& sysPtr1, Simulations[i].dynamics.getSystemEvents())
if (sysPtr1->getName() == "Thermostat")
{
if (dynamic_cast<SysAndersen*>(sysPtr1.get()) == NULL)
M_throw() << "Could not upcast thermostat to Andersens";
temperatureList.push_back
(replexPair
(Simulations[i].getEnsemble()->getEnsembleVals()[2],
simData(i,Simulations[i].getEnsemble()->getReducedEnsembleVals()[2])));
didWork = true;
break;
}
#ifdef DYNAMO_DEBUG
if (!didWork)
{
std::cout << "Could not find thermostat system event";
exit(1);
}
#endif
}
std::sort(temperatureList.begin(), temperatureList.end());
SimDirection.resize(temperatureList.size(), 0);
roundtrip.resize(temperatureList.size(), false);
SimDirection[temperatureList.front().second.simID] = 1; //Going up
SimDirection[temperatureList.back().second.simID] = -1; //Going down
//If a system ticker is set we scale the ticker time such that the
//number of ticks in all systems is equal.
if (vm.count("ticker-period"))
for (size_t i = 0; i < nSims; ++i)
{
double tFactor
= std::sqrt(temperatureList.begin()->second.realTemperature
/ Simulations[i].getEnsemble()->getReducedEnsembleVals()[2]);
Simulations[i].setTickerPeriod(vm["ticker-period"].as<double>() * tFactor);
}
}