version 1.1467 | version 1.1468 |
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/***************************************************************************** | /***************************************************************************** |
* $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 $ |
*****************************************************************************/ | *****************************************************************************/ |
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/** \file SimParameters.C | /** \file SimParameters.C |
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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); |
} | } |
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void SimParameters::config_parser_gridforce(ParseOptions &opts) { | void SimParameters::config_parser_gridforce(ParseOptions &opts) { |
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mgfp->gridforceVOffset = gridforceVOffset; | mgfp->gridforceVOffset = gridforceVOffset; |
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mgfp->gridforceLite = gridforceLite; | mgfp->gridforceLite = gridforceLite; |
| mgfp->gridforceCheckSize = gridforcechecksize; |
} | } |
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// Create multigrid parameter structures | // Create multigrid parameter structures |
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current = current->next; | current = current->next; |
} | } |
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| 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); |
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| 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); |
| } |
| } |
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| current = current->next; |
| } |
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delete [] valstr; | delete [] valstr; |
delete [] key; | delete [] key; |
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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; |
} | } |
} | } |