| version 1.1323 | version 1.1324 |
|---|
| |
| /***************************************************************************** | /***************************************************************************** |
| * $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 $ |
| *****************************************************************************/ | *****************************************************************************/ |
| | |
| #include "InfoStream.h" | #include "InfoStream.h" |
| |
| | |
| 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"); |
| |
| 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"); |
| |
| << std::endl; | << std::endl; |
| } | } |
| | |
| 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; |