version 1.1323 | version 1.1324 |
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/***************************************************************************** | /***************************************************************************** |
* $Source: /home/cvs/namd/cvsroot/namd2/src/Controller.C,v $ | * $Source: /home/cvs/namd/cvsroot/namd2/src/Controller.C,v $ |
* $Author: jim $ | * $Author: jim $ |
* $Date: 2016/09/29 22:29:50 $ | * $Date: 2016/10/14 16:12:12 $ |
* $Revision: 1.1323 $ | * $Revision: 1.1324 $ |
*****************************************************************************/ | *****************************************************************************/ |
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#include "InfoStream.h" | #include "InfoStream.h" |
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if (simParameters->alchOn) { | if (simParameters->alchOn) { |
if (simParameters->alchThermIntOn) { | if (simParameters->alchThermIntOn) { |
iout << "\n#TITITLE: TS"; | iout << "\nTITITLE: TS"; |
iout << FORMAT("BOND1"); | iout << FORMAT("BOND1"); |
iout << FORMAT("ELECT1"); | iout << FORMAT("ELECT1"); |
iout << FORMAT("VDW1"); | iout << FORMAT("VDW1"); |
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iout << FORMAT("CUMALCHWORK"); | iout << FORMAT("CUMALCHWORK"); |
} | } |
} else if (simParameters->alchFepOn) { | } else if (simParameters->alchFepOn) { |
iout << "\n#FEPTITLE: TS"; | iout << "\nFEPTITLE: TS"; |
iout << FORMAT("BOND2"); | iout << FORMAT("BOND2"); |
iout << FORMAT("ELECT2"); | iout << FORMAT("ELECT2"); |
iout << FORMAT("VDW2"); | iout << FORMAT("VDW2"); |
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<< std::endl; | << std::endl; |
} | } |
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if (stepInRun == alchEquilSteps) { | if ((alchEquilSteps) && (stepInRun == alchEquilSteps)) { |
tiFile << "#" << alchEquilSteps << " STEPS OF EQUILIBRATION AT " | tiFile << "#" << alchEquilSteps << " STEPS OF EQUILIBRATION AT " |
<< "LAMBDA " << simParams->alchLambda << " COMPLETED\n" | << "LAMBDA " << simParams->alchLambda << " COMPLETED\n" |
<< "#STARTING COLLECTION OF ENSEMBLE AVERAGE" << std::endl; | << "#STARTING COLLECTION OF ENSEMBLE AVERAGE" << std::endl; |