| version 1.1476 | version 1.1477 |
|---|
| |
| /***************************************************************************** | /***************************************************************************** |
| * $Source: /home/cvs/namd/cvsroot/namd2/src/SimParameters.C,v $ | * $Source: /home/cvs/namd/cvsroot/namd2/src/SimParameters.C,v $ |
| * $Author: jim $ | * $Author: jim $ |
| * $Date: 2017/02/03 21:39:23 $ | * $Date: 2017/03/20 19:52:17 $ |
| * $Revision: 1.1476 $ | * $Revision: 1.1477 $ |
| *****************************************************************************/ | *****************************************************************************/ |
| | |
| /** \file SimParameters.C | /** \file SimParameters.C |
| |
| opts.range("IMDfreq",POSITIVE); | opts.range("IMDfreq",POSITIVE); |
| opts.optionalB("IMDon","IMDwait","Pause until IMD connection?",&IMDwait, | opts.optionalB("IMDon","IMDwait","Pause until IMD connection?",&IMDwait, |
| FALSE); | FALSE); |
| opts.optionalB("IMDon","IMDignore","Ignore forces, etc.?",&IMDignore, | opts.optionalB("IMDon","IMDignore","Ignore any user input?",&IMDignore, |
| | FALSE); |
| | opts.optionalB("IMDon","IMDignoreForces","Ignore forces ONLY?",&IMDignoreForces, |
| FALSE); | FALSE); |
| | |
| // Maximum Partition options | // Maximum Partition options |
| opts.optional("ldBalancer", "maxSelfPart", | opts.optional("ldBalancer", "maxSelfPart", |
| "maximum number of self partitions in one patch", &maxSelfPart, 20); | "maximum number of self partitions in one patch", &maxSelfPart, 20); |
| |
| // Global forces configuration | // Global forces configuration |
| | |
| globalForcesOn = ( tclForcesOn || freeEnergyOn || miscForcesOn || | globalForcesOn = ( tclForcesOn || freeEnergyOn || miscForcesOn || |
| (IMDon && ! IMDignore) || SMDOn || TMDOn || | (IMDon && ! (IMDignore || IMDignoreForces)) || SMDOn || TMDOn || |
| colvarsOn || symmetryOn || qmForcesOn ); | colvarsOn || symmetryOn || qmForcesOn ); |
| | |
| | |
| |
| if (IMDignore) { | if (IMDignore) { |
| iout << iINFO << "INTERACTIVE MD WILL NOT INFLUENCE SIMULATION\n"; | iout << iINFO << "INTERACTIVE MD WILL NOT INFLUENCE SIMULATION\n"; |
| } else { | } else { |
| | if (IMDignoreForces) |
| | { |
| | iout << iINFO << "INTERACTIVE FORCES ARE DISABLED\n"; |
| | iout << iINFO << "PAUSE, RESUME, DETACH AND FINISH INTERACTIVE MD ARE ENABLED\n"; |
| | } |
| if (IMDwait) iout << iINFO << "WILL AWAIT INTERACTIVE MD CONNECTION\n"; | if (IMDwait) iout << iINFO << "WILL AWAIT INTERACTIVE MD CONNECTION\n"; |
| } | } |
| iout << endi; | iout << endi; |