| version 1.1467 | version 1.1468 |
|---|
| |
| | |
| /***************************************************************************** | /***************************************************************************** |
| * $Source: /home/cvs/namd/cvsroot/namd2/src/SimParameters.C,v $ | * $Source: /home/cvs/namd/cvsroot/namd2/src/SimParameters.C,v $ |
| * $Author: jim $ | * $Author: ryanmcgreevy $ |
| * $Date: 2016/09/19 17:39:17 $ | * $Date: 2016/09/21 20:40:53 $ |
| * $Revision: 1.1467 $ | * $Revision: 1.1468 $ |
| *****************************************************************************/ | *****************************************************************************/ |
| | |
| /** \file SimParameters.C | /** \file SimParameters.C |
| |
| PARSE_MULTIPLES); | PARSE_MULTIPLES); |
| opts.optional("mgridforce", "mgridforcelite", "Use Gridforce Lite?", | opts.optional("mgridforce", "mgridforcelite", "Use Gridforce Lite?", |
| PARSE_MULTIPLES); | PARSE_MULTIPLES); |
| | opts.optional("mgridforce", "mgridforcechecksize", "Check if grid exceeds PBC cell dimensions?", PARSE_MULTIPLES); |
| } | } |
| | |
| void SimParameters::config_parser_gridforce(ParseOptions &opts) { | void SimParameters::config_parser_gridforce(ParseOptions &opts) { |
| |
| mgfp->gridforceVOffset = gridforceVOffset; | mgfp->gridforceVOffset = gridforceVOffset; |
| | |
| mgfp->gridforceLite = gridforceLite; | mgfp->gridforceLite = gridforceLite; |
| | mgfp->gridforceCheckSize = gridforcechecksize; |
| } | } |
| | |
| // Create multigrid parameter structures | // Create multigrid parameter structures |
| |
| current = current->next; | current = current->next; |
| } | } |
| | |
| | current = config->find("mgridforcechecksize"); |
| | while (current != NULL) { |
| | // iout << iINFO << "MGRIDFORCELITE " << current->data << "\n" |
| | // << endi; |
| | int curlen = strlen(current->data); |
| | sscanf(current->data,"%80s%255s",key,valstr); |
| | |
| | MGridforceParams* mgfp = NULL; |
| | mgfp = mgridforcelist.find_key(key); |
| | if ( mgfp == NULL) { |
| | iout << iINFO << "MGRIDFORCECHECKSIZE no key " |
| | << key << " defined for file " << valstr << "\n" << endi; |
| | } else { |
| | int boolval = MGridforceParamsList::atoBool(valstr); |
| | if (boolval == -1) { |
| | iout << iINFO << "MGRIDFORCECHECKSIZE key " |
| | << key << " boolval " << valstr << " badly defined" << endi; |
| | } else { |
| | mgfp->gridforceCheckSize = (boolval == 1); |
| | } |
| | } |
| | |
| | current = current->next; |
| | } |
| | |
| delete [] valstr; | delete [] valstr; |
| delete [] key; | delete [] key; |
| | |
| |
| iout << iINFO << " Gridforce-Lite " | iout << iINFO << " Gridforce-Lite " |
| << BoolToString(params->gridforceLite) | << BoolToString(params->gridforceLite) |
| << "\n" << endi; | << "\n" << endi; |
| | iout << iINFO << " Gridforce-CheckSize " |
| | << BoolToString(params->gridforceCheckSize) |
| | << "\n" << endi; |
| params = params->next; | params = params->next; |
| } | } |
| } | } |