| version 1.1259 | version 1.1260 |
|---|
| |
| | |
| /***************************************************************************** | /***************************************************************************** |
| * $Source: /home/cvs/namd/cvsroot/namd2/src/SimParameters.C,v $ | * $Source: /home/cvs/namd/cvsroot/namd2/src/SimParameters.C,v $ |
| * $Author: brunner $ | * $Author: char $ |
| * $Date: 2008/09/11 19:35:02 $ | * $Date: 2008/09/18 21:48:47 $ |
| * $Revision: 1.1259 $ | * $Revision: 1.1260 $ |
| *****************************************************************************/ | *****************************************************************************/ |
| | |
| /** \file SimParameters.C | /** \file SimParameters.C |
| |
| "Configuration file for constant forces", PARSE_STRING); | "Configuration file for constant forces", PARSE_STRING); |
| opts.require("constantforce", "consForceScaling", | opts.require("constantforce", "consForceScaling", |
| "Scaling factor for constant forces", &consForceScaling, 1.0); | "Scaling factor for constant forces", &consForceScaling, 1.0); |
| | |
| | //// Collective variables |
| | opts.optionalB("main", "colvars", "Is the colvars module enabled?", |
| | &colvarsOn, FALSE); |
| | opts.require("colvars", "colvarsConfig", |
| | "configuration for the collective variables", PARSE_STRING); |
| | opts.optional("colvars", "colvarsInput", |
| | "input restart file for the collective variables", PARSE_STRING); |
| } | } |
| | |
| | |
| |
| // Global forces configuration | // Global forces configuration |
| | |
| globalForcesOn = ( tclForcesOn || freeEnergyOn || miscForcesOn || | globalForcesOn = ( tclForcesOn || freeEnergyOn || miscForcesOn || |
| (IMDon) || SMDOn || TMDOn); | (IMDon) || SMDOn || TMDOn || colvarsOn ); |
| | |
| | |
| if (tclForcesOn) | if (tclForcesOn) |
| { | { |
| |
| iout << endi; | iout << endi; |
| } | } |
| | |
| | if (colvarsOn) |
| | { |
| | iout << iINFO << "COLLECTIVE VARIABLES CALCULATION REQUESTED\n"; |
| | |
| | current = config->find ("colvarsConfig"); |
| | for ( ; current; current = current->next ) { |
| | if ( strstr(current->data,"\n") ) { |
| | iout << iINFO << "COLLECTIVE VARIABLES CONFIGURATION INLINED IN CONFIG FILE\n"; |
| | continue; |
| | } |
| | iout << iINFO << "COLLECTIVE VARIABLES CONFIGURATION " << current->data << "\n"; |
| | } |
| | |
| | current = config->find ("colvarsInput"); |
| | for ( ; current; current = current->next ) { |
| | if ( strstr(current->data,"\n") ) { |
| | iout << iINFO << "COLLECTIVE VARIABLES RESTART INFORMATION INLINED IN CONFIG FILE\n"; |
| | continue; |
| | } |
| | iout << iINFO << "COLLECTIVE VARIABLES RESTART INFORMATION " << current->data << "\n"; |
| | } |
| | |
| | iout << endi; |
| | } |
| | |
| if (IMDon) | if (IMDon) |
| { | { |
| iout << iINFO << "INTERACTIVE MD ACTIVE\n"; | iout << iINFO << "INTERACTIVE MD ACTIVE\n"; |