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Searched refs:gspacing (Results 1 – 9 of 9) sorted by relevance

/dports/science/plumed/plumed2-2.7.2/src/gridtools/
H A DInterpolateGrid.cpp82 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()
H A DActionWithGrid.h36 std::vector<double> gspacing; variable
/dports/science/plumed/plumed2-2.7.2/src/function/
H A DFuncSumHills.cpp262 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()
/dports/science/plumed/plumed2-2.7.2/src/bias/
H A DPBMetaD.cpp465 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 …]
H A DMetaD.cpp729 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 …]
/dports/science/plumed/plumed2-2.7.2/src/multicolvar/
H A DMultiColvarDensity.cpp93 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()
/dports/science/plumed/plumed2-2.7.2/src/cltools/
H A DSumHills.cpp308 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()
/dports/science/plumed/plumed2-2.7.2/src/drr/
H A DDynamicReferenceRestraining.cpp475 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()
/dports/science/plumed/plumed2-2.7.2/src/analysis/
H A DHistogram.cpp314 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()