public void steepestDescentInitialize(int stepMax, double criterion) {
this.stepMax = stepMax; // 1000
// The criterion must be in the units of the calculation.
// However, the user is setting this, so they will be in Minimizer units.
//
this.criterion = criterion / toUserUnits(1); // 1e-3
currentStep = 0;
clearForces();
calc.setLoggingEnabled(true);
calc.setLoggingEnabled(stepMax == 0 || Logger.isActiveLevel(Logger.LEVEL_DEBUGHIGH));
String s =
name
+ " "
+ calc.getDebugHeader(-1)
+ "Jmol Minimization Version "
+ Viewer.getJmolVersion()
+ "\n";
calc.appendLogData(s);
Logger.info(s);
calc.getConstraintList();
if (calc.loggingEnabled)
calc.appendLogData(calc.getAtomList("S T E E P E S T D E S C E N T"));
dE = 0;
calc.setPreliminary(stepMax > 0);
e0 = energyFull(false, false);
s =
TextFormat.sprintf(
" Initial "
+ name
+ " E = %10.3f "
+ minimizer.units
+ " criterion = %8.6f max steps = "
+ stepMax,
new Object[] {Float.valueOf(toUserUnits(e0)), Float.valueOf(toUserUnits(criterion))});
minimizer.report(s, false);
calc.appendLogData(s);
}
// Vector3d dir = new Vector3d();
public boolean steepestDescentTakeNSteps(int n) {
if (stepMax == 0) return false;
boolean isPreliminary = true;
for (int iStep = 1; iStep <= n; iStep++) {
currentStep++;
calc.setSilent(true);
for (int i = 0; i < minAtomCount; i++)
if (bsFixed == null || !bsFixed.get(i))
setForcesUsingNumericalDerivative(minAtoms[i], ENERGY);
linearSearch();
calc.setSilent(false);
if (calc.loggingEnabled) calc.appendLogData(calc.getAtomList("S T E P " + currentStep));
double e1 = energyFull(false, false);
dE = e1 - e0;
boolean done = Util.isNear(e1, e0, criterion);
if (done || currentStep % 10 == 0 || stepMax <= currentStep) {
String s =
TextFormat.sprintf(
name + " Step %-4d E = %10.6f dE = %8.6f ",
new Object[] {
new float[] {(float) e1, (float) (dE), (float) criterion},
Integer.valueOf(currentStep)
});
minimizer.report(s, false);
calc.appendLogData(s);
}
e0 = e1;
if (done || stepMax <= currentStep) {
if (calc.loggingEnabled) calc.appendLogData(calc.getAtomList("F I N A L G E O M E T R Y"));
if (done) {
String s =
TextFormat.formatString(
"\n "
+ name
+ " STEEPEST DESCENT HAS CONVERGED: E = %8.5f "
+ minimizer.units
+ " after "
+ currentStep
+ " steps",
"f",
toUserUnits(e1));
calc.appendLogData(s);
minimizer.report(s, true);
Logger.info(s);
}
return false;
}
// System.out.println(isPreliminary + " " + getNormalizedDE() + " " + currentStep);
if (isPreliminary && getNormalizedDE() >= 2) {
// looking back at this after some time, I don't exactly see why I wanted
// this to stay in preliminary mode unless |DE| >= 2 * crit.
// It's hard to ever have |DE| NOT >= 2 * crit -- that would be very close to the criterion.
// And when that IS the case, why would you want to STAY in preliminary mode? Hmm.
calc.setPreliminary(isPreliminary = false);
e0 = energyFull(false, false);
}
}
return true; // continue
}