version 1.1287 | version 1.1288 |
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/***************************************************************************** | /***************************************************************************** |
* $Source: /home/cvs/namd/cvsroot/namd2/src/WorkDistrib.C,v $ | * $Source: /home/cvs/namd/cvsroot/namd2/src/WorkDistrib.C,v $ |
* $Author: jim $ | * $Author: jim $ |
* $Date: 2016/01/27 23:24:05 $ | * $Date: 2016/09/07 18:09:59 $ |
* $Revision: 1.1287 $ | * $Revision: 1.1288 $ |
*****************************************************************************/ | *****************************************************************************/ |
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/** \file WorkDistrib.C | /** \file WorkDistrib.C |
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/* | /* |
//Those options are not supported in MEM_OPT_VERSIOn -Chao Mei | //Those options are not supported in MEM_OPT_VERSIOn -Chao Mei |
//Modifications for alchemical fep | //Modifications for alchemical fep |
if ( alchFepOn || alchThermIntOn || lesOn || pairInteractionOn || pressureProfileTypes) { | if ( alchOn || lesOn || pairInteractionOn || pressureProfileTypes) { |
a[j].partition = molecule->get_fep_type(aid); | a[j].partition = molecule->get_fep_type(aid); |
} | } |
else { | else { |
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FullAtom *a = atoms[i].begin(); | FullAtom *a = atoms[i].begin(); |
int j; | int j; |
//Modifications for alchemical fep | //Modifications for alchemical fep |
Bool alchFepOn = params->alchFepOn; | Bool alchOn = params->alchOn; |
Bool alchThermIntOn = params->alchThermIntOn; | |
//fepe | //fepe |
Bool lesOn = params->lesOn; | Bool lesOn = params->lesOn; |
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a[j].charge = molecule->atomcharge(aid); | a[j].charge = molecule->atomcharge(aid); |
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//Modifications for alchemical fep | //Modifications for alchemical fep |
if ( alchFepOn || alchThermIntOn || lesOn || pairInteractionOn || pressureProfileTypes) { | if ( alchOn || lesOn || pairInteractionOn || pressureProfileTypes) { |
a[j].partition = molecule->get_fep_type(aid); | a[j].partition = molecule->get_fep_type(aid); |
} | } |
else { | else { |