Add alchIDWSFreq fallback to outputEnergies 70/4770/7
authorradakb <brian.radak@gmail.com>
Fri, 2 Nov 2018 16:35:52 +0000 (12:35 -0400)
committerJim Phillips <jim@ks.uiuc.edu>
Wed, 7 Nov 2018 20:01:48 +0000 (14:01 -0600)
commita43209a8657db3ffec5ea5d93a09b45c818961ed
treec8daff7779d14c57cade447b4c06f3ca1fc06843
parent2675704ce7cb937c7d7a512e3592a518cbc7887b
Add alchIDWSFreq fallback to outputEnergies

If alchOutFreq = 0, fallback to alchIDWSFreq = outputEnergies. This
enables IDWS output to stdout without sending any output to
alchOutFile.

Also, because the value of alchLambda2 is step-dependent (not event
driven), the use of two IDWS output streams may be inherently
incompatible if the output frequencies are different (outputEnergies
must be an odd multiple of alchOutFreq). Users can still use whatever
settings they would like, but there is a warning issued when
alchOutFreq > 0 and alchOutFreq != outputEnergies.

Minor change:

alchIDWSfreq --> alchIDWSFreq, to match camel casing convention
throughout the rest of the code

Change-Id: I5d6611b6eb9374cd1cc97e1e87169e4beba83322
src/Controller.C
src/SimParameters.C
src/SimParameters.h