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Clarify some status reporting messages on program launch.
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zjp committed May 2, 2020
1 parent acf67b2 commit 1b52a55
Showing 1 changed file with 6 additions and 5 deletions.
11 changes: 6 additions & 5 deletions PyDP4.py
Original file line number Diff line number Diff line change
Expand Up @@ -195,17 +195,16 @@ def main(settings):

# Run conformational search, if requested

print("assume",settings.AssumeDone )
print("Assuming all computations are done? ... ",settings.AssumeDone )

print("Use exist",settings.UseExistingInputs)
print("Using preexisting DFT data? ... ",settings.UseExistingInputs)

if ('m' in settings.Workflow) and not (settings.AssumeDone or settings.UseExistingInputs):

print("in")

print(settings.MM)
print("Performing conformational search using ", end="")

if settings.MM == 't':
print("Tinker")
print('\nSetting up Tinker files...')
TinkerInputs = Tinker.SetupTinker(settings)

Expand All @@ -215,6 +214,7 @@ def main(settings):
Isomers = Tinker.ReadConformers(TinkerOutputs, Isomers, settings)

elif settings.MM == 'm':
print("MacroModel")
print('\nSetting up MacroModel files...')
MacroModelInputs = MacroModel.SetupMacroModel(settings)
print("MacroModel inputs: " + str(MacroModelInputs))
Expand Down Expand Up @@ -547,6 +547,7 @@ def getScriptPath():
args = parser.parse_args()
print(args.StructureFiles)
print(args.ExpNMR)

settings.Title = args.ExpNMR
settings.NMRsource = args.ExpNMR
settings.Workflow = args.workflow
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