version 1.1322 | version 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 $ |
*****************************************************************************/ | *****************************************************************************/ |
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#include "InfoStream.h" | #include "InfoStream.h" |
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} | } |
// End of port -- JLai | // End of port -- JLai |
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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 |
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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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