| version 1.1287 | version 1.1288 |
|---|
| |
| /***************************************************************************** | /***************************************************************************** |
| * $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 $ |
| *****************************************************************************/ | *****************************************************************************/ |
| | |
| /** \file WorkDistrib.C | /** \file WorkDistrib.C |
| |
| /* | /* |
| //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 { |
| |
| 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; |
| | |
| |
| a[j].charge = molecule->atomcharge(aid); | a[j].charge = molecule->atomcharge(aid); |
| | |
| //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 { |