Difference for src/Controller.C from version 1.1322 to 1.1323

version 1.1322version 1.1323
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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 20:31:47 $  * $Date: 2016/09/29 22:29:50 $
  * $Revision: 1.1322 $  * $Revision: 1.1323 $
  *****************************************************************************/  *****************************************************************************/
  
 #include "InfoStream.h" #include "InfoStream.h"
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  }  }
  // End of port -- JLai  // End of port -- JLai
  
         if (simParameters->alchOn && simParameters->alchThermIntOn) {         if (simParameters->alchOn) {
            if (simParameters->alchThermIntOn) {
           iout << "\n#TITITLE:    TS";           iout << "\n#TITITLE:    TS";
           iout << FORMAT("BOND1");           iout << FORMAT("BOND1");
           iout << FORMAT("ELECT1");           iout << FORMAT("ELECT1");
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           if (simParameters->alchLambdaFreq > 0) {           if (simParameters->alchLambdaFreq > 0) {
             iout << FORMAT("LAMBDA");             iout << FORMAT("LAMBDA");
             iout << FORMAT("ALCHWORK");             iout << FORMAT("ALCHWORK");
                iout << FORMAT("CUMALCHWORK");
              }
            } else if (simParameters->alchFepOn) {
              iout << "\n#FEPTITLE:   TS";
              iout << FORMAT("BOND2");
              iout << FORMAT("ELECT2");
              iout << FORMAT("VDW2");
              if (simParameters->alchLambdaFreq > 0) {
                iout << FORMAT("LAMBDA");
              }
           }           }
         }         }
  
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       //iout << FORMAT("not implemented");       //iout << FORMAT("not implemented");
     } // End of port -- JLai     } // End of port -- JLai
  
     if (simParameters->alchOn && simParameters->alchThermIntOn) {     if (simParameters->alchOn) { 
        if (simParameters->alchThermIntOn) {
       iout << "\n";       iout << "\n";
       iout << TITITLE(step);       iout << TITITLE(step);
       iout << FORMAT(bondedEnergy_ti_1);       iout << FORMAT(bondedEnergy_ti_1);
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       if (simParameters->alchLambdaFreq > 0) {       if (simParameters->alchLambdaFreq > 0) {
         iout << FORMAT(simParameters->getCurrentLambda(step));         iout << FORMAT(simParameters->getCurrentLambda(step));
         iout << FORMAT(alchWork);         iout << FORMAT(alchWork);
            iout << FORMAT(cumAlchWork);
          }
        } else if (simParameters->alchFepOn) {
          iout << "\n";
          iout << FEPTITLE2(step);
          iout << FORMAT(bondEnergy + angleEnergy + dihedralEnergy 
                         + improperEnergy + bondedEnergyDiff_f);
          iout << FORMAT(electEnergy_f + electEnergySlow_f);
          iout << FORMAT(ljEnergy_f);
          if (simParameters->alchLambdaFreq > 0) {
            iout << FORMAT(simParameters->getCurrentLambda(step));
          }
       }       }
     }     }
  

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