int main(int argc, char *argv[])
{
parseCommandLineOptions(argc, argv);
initializeRandomNumberGeneratorTo(rng_seed);
initializeOutput();
setInitialConditions();
if (graphicsModeEnabled()) initializeDisplay();
perturbation_length=fixed_perturbation_length;
for(monte_carlo_steps=start_mcs; monte_carlo_steps<=end_mcs; monte_carlo_steps++)
{
updatePairList();
generateOutput();
attempted_moves = 0;
accepted_moves = 0;
for (monte_carlo_step_counter=0; monte_carlo_step_counter<number_of_molecules; monte_carlo_step_counter++)
{
double boltzmann_factor;
double the_exponential;
delta_energy = 0;
attemptMove();
attempted_moves++;
if (delta_energy < 0)
{
change_flag = 1;
accepted_moves++;
continue; /* move accepted */
}
// the following uses reduced temperature
the_exponential = 0.0 - delta_energy/temperature;
/* evaluate exponential, unless it's arbitrarily small */
if (the_exponential > -25)
{
boltzmann_factor = exp(the_exponential);
if (boltzmann_factor > rnd())
{
change_flag = 1;
accepted_moves++;
continue; /* move accepted */
}
}
// revert move
x[particle_number] -= dx;
y[particle_number] -= dy;
z[particle_number] -= dz;
}
if (monte_carlo_steps < relaxation_allowance)
{
acceptance_ratio = (0.0 + accepted_moves)/(0.0 + attempted_moves);
if (acceptance_ratio < target_acceptance_ratio) perturbation_length *= .9;
else if (perturbation_length*perturbation_length*perturbation_length*16 < box_x*box_y*box_z) perturbation_length *=1.1;
}
else perturbation_length = fixed_perturbation_length;
if (graphicsModeEnabled() && changeFlagIsSet()) drawGraphicalRepresentation();
}
finalizeOutput();
return 0;
} /* end main */
bool MD_PZone::zoneAnimate(void)
{
if (_fsmState == END)
return(true);
// work through things that stop us running this at all
if (((_fsmState == PAUSE) && (millis() - _lastRunTime < _pauseTime)) ||
(millis() - _lastRunTime < _tickTime) ||
(_suspend))
return(false);
// save the time now, before we run the animation, so that the animation is part of the
// delay between animations giving more accurate frame timing.
_lastRunTime = millis();
// any text to display?
if (_pText != NULL)
{
switch (_fsmState)
{
case END: // do nothing in this state
PRINT_STATE("ANIMATE");
break;
case INITIALISE:
PRINT_STATE("ANIMATE");
setInitialConditions();
zoneClear();
_moveIn = true;
// fall through to process the effect, first call will be with INITIALISE
default: // All state except END are handled by the special effect functions
switch (_moveIn ? _effectIn : _effectOut)
{
case PRINT: effectPrint(_moveIn); break;
case SLICE: effectSlice(_moveIn); break;
case WIPE: effectWipe(false, _moveIn); break;
case WIPE_CURSOR: effectWipe(true, _moveIn); break;
case OPENING: effectOpen(false, _moveIn); break;
case OPENING_CURSOR: effectOpen(true, _moveIn); break;
case CLOSING: effectClose(false, _moveIn); break;
case CLOSING_CURSOR: effectClose(true, _moveIn); break;
case BLINDS: effectBlinds(_moveIn); break;
case DISSOLVE: effectDissolve(_moveIn); break;
case SCAN_HORIZ: effectHScan(_moveIn); break;
case SCAN_VERT: effectVScan(_moveIn); break;
case GROW_UP: effectGrow(true, _moveIn); break;
case GROW_DOWN: effectGrow(false, _moveIn); break;
case SCROLL_UP: effectVScroll(true, _moveIn); break;
case SCROLL_DOWN: effectVScroll(false, _moveIn); break;
case SCROLL_LEFT: effectHScroll(true, _moveIn); break;
case SCROLL_RIGHT: effectHScroll(false, _moveIn); break;
case SCROLL_UP_LEFT: effectDiag(true, true, _moveIn); break;
case SCROLL_UP_RIGHT: effectDiag(true, false, _moveIn); break;
case SCROLL_DOWN_LEFT: effectDiag(false, true, _moveIn); break;
case SCROLL_DOWN_RIGHT: effectDiag(false, false, _moveIn); break;
default:
_fsmState = END;
}
// one way toggle for input to output, reset on initialize
_moveIn = _moveIn && !(_fsmState == PAUSE);
break;
}
}
TIME_PROFILE("\nAnimation time ");
TIME_PROFILE(": Cycle time ");
return(_fsmState == END);
}
