Searched refs:gspacing (Results 1 – 9 of 9) sorted by relevance
/dports/science/plumed/plumed2-2.7.2/src/gridtools/ |
H A D | InterpolateGrid.cpp | 82 std::vector<double> gspacing; parseVector("GRID_SPACING",gspacing); in InterpolateGrid() local 83 if( nbin.size()!=ingrid->getDimension() && gspacing.size()!=ingrid->getDimension() ) { in InterpolateGrid() 88 grid->setBounds( ingrid->getMin(), ingrid->getMax(), nbin, gspacing ); in InterpolateGrid()
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H A D | ActionWithGrid.h | 36 std::vector<double> gspacing; variable
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/dports/science/plumed/plumed2-2.7.2/src/function/ |
H A D | FuncSumHills.cpp | 262 vector<double> gspacing; in FuncSumHills() local 266 parseVector("GRID_SPACING",gspacing); in FuncSumHills() 267 …plumed_massert(gspacing.size()==getNumberOfArguments() || gspacing.size()==0,"need GRID_SPACING ar… in FuncSumHills() 268 …if(gspacing.size()!=getNumberOfArguments() && gspacing.size()!=0) error("not enough values for GRI… in FuncSumHills() 269 if(gspacing.size()!=0 && gbin.size()==0) { in FuncSumHills() 271 } else if(gspacing.size()!=0 && gbin.size()!=0) { in FuncSumHills() 275 if(gspacing.size()!=0) for(unsigned i=0; i<getNumberOfArguments(); i++) { in FuncSumHills() 280 unsigned n=((b-a)/gspacing[i])+1; in FuncSumHills()
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/dports/science/plumed/plumed2-2.7.2/src/bias/ |
H A D | PBMetaD.cpp | 465 vector<double> gspacing; in PBMetaD() local 468 parseVector("GRID_SPACING",gspacing); in PBMetaD() 469 …if(gspacing.size()!=getNumberOfArguments() && gspacing.size()!=0) error("not enough values for GRI… in PBMetaD() 474 if(gbin.size()==0 && gspacing.size()==0) { in PBMetaD() 478 gspacing.resize(getNumberOfArguments()); in PBMetaD() 479 for(unsigned i=0; i<gspacing.size(); i++) gspacing[i]=0.2*sigma0_[i]; in PBMetaD() 484 gspacing.resize(getNumberOfArguments()); in PBMetaD() 485 for(unsigned i=0; i<gspacing.size(); i++) gspacing[i]=0.2*sigma0min_[i]; in PBMetaD() 487 } else if(gspacing.size()!=0 && gbin.size()==0) { in PBMetaD() 489 } else if(gspacing.size()!=0 && gbin.size()!=0) { in PBMetaD() [all …]
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H A D | MetaD.cpp | 729 vector<double> gspacing; in MetaD() local 732 parseVector("GRID_SPACING",gspacing); in MetaD() 733 …if(gspacing.size()!=getNumberOfArguments() && gspacing.size()!=0) error("not enough values for GRI… in MetaD() 738 if(gbin.size()==0 && gspacing.size()==0) { in MetaD() 742 gspacing.resize(getNumberOfArguments()); in MetaD() 743 for(unsigned i=0; i<gspacing.size(); i++) gspacing[i]=0.2*sigma0_[i]; in MetaD() 748 gspacing.resize(getNumberOfArguments()); in MetaD() 749 for(unsigned i=0; i<gspacing.size(); i++) gspacing[i]=0.2*sigma0min_[i]; in MetaD() 751 } else if(gspacing.size()!=0 && gbin.size()==0) { in MetaD() 753 } else if(gspacing.size()!=0 && gbin.size()!=0) { in MetaD() [all …]
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/dports/science/plumed/plumed2-2.7.2/src/multicolvar/ |
H A D | MultiColvarDensity.cpp | 93 std::vector<double> gspacing; member in PLMD::multicolvar::MultiColvarDensity 179 parseVector("NBINS",nbins); parseVector("SPACING",gspacing); in MultiColvarDensity() 180 …if( nbins.size()!=directions.size() && gspacing.size()!=directions.size() ) error("NBINS or SPACIN… in MultiColvarDensity() 273 mygrid->setBounds( gmin, gmax, nbins, gspacing ); resizeFunctions(); in clearAverage()
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/dports/science/plumed/plumed2-2.7.2/src/cltools/ |
H A D | SumHills.cpp | 308 vector<std::string> gspacing(cvs.size()); in main() local 310 if(parseVector("--spacing",gspacing)) { in main() 311 …if(gspacing.size()!=cvs.size() && gspacing.size()!=0) plumed_merror("not enough values for --spaci… in main() 468 …addme="GRID_SPACING="; for(unsigned i=0; i<(ncv-1); i++)addme+=gspacing[i]+","; addme+=gspacing[nc… in main()
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/dports/science/plumed/plumed2-2.7.2/src/drr/ |
H A D | DynamicReferenceRestraining.cpp | 475 vector<double> gspacing(ndims); in DynamicReferenceRestraining() local 479 parseVector("GRID_SPACING", gspacing); in DynamicReferenceRestraining() 485 if (gspacing.size() != ndims) { in DynamicReferenceRestraining() 493 gbin[i] = std::nearbyint((h - l) / gspacing[i]); in DynamicReferenceRestraining() 494 gspacing[i] = (h - l) / gbin[i]; in DynamicReferenceRestraining() 504 zgspacing = gspacing; in DynamicReferenceRestraining()
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/dports/science/plumed/plumed2-2.7.2/src/analysis/ |
H A D | Histogram.cpp | 314 std::vector<double> gspacing; parseVector("GRID_SPACING",gspacing); in Histogram() local 315 if( nbin.size()!=narg && gspacing.size()!=narg ) { in Histogram() 318 mygrid->setBounds( gmin, gmax, nbin, gspacing ); in Histogram()
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