diff --git a/src/ColvarRGYR.cpp b/src/ColvarGyration.cpp similarity index 90% rename from src/ColvarRGYR.cpp rename to src/ColvarGyration.cpp index ccce5291fff288f7336ff5823da61ccab68a7add..edde33a9e9ba70df4aadd937f6d9fba32858849a 100644 --- a/src/ColvarRGYR.cpp +++ b/src/ColvarGyration.cpp @@ -32,7 +32,7 @@ using namespace std; namespace PLMD{ -//+PLUMEDOC COLVAR RGYR +//+PLUMEDOC COLVAR GYRATION /* Calculate the radius of gyration for a chain of atoms. @@ -49,7 +49,7 @@ with the position of the center of mass \f${r}_{\rm COM}\f$ given by: {r}_{\rm COM}=\frac{\sum_i^{n} {r}_i\ m_i }{\sum_i^{n} m_i} \f] -\bug This was a very quick implementation of RGYR for a project that I am working on. It has very little of the functionality that is available in plumed 1.0. +\bug This was a very quick implementation of GYRATION for a project that I am working on. It has very little of the functionality that is available in plumed 1.0. \par Examples @@ -64,28 +64,28 @@ PRINT ARG=rg STRIDE=1 FILE=colvar */ //+ENDPLUMEDOC -class ColvarRGYR : public Colvar { +class ColvarGyration : public Colvar { private: std::string Type; - enum CV_TYPE {RADIUS, TRACE, GTPC_1, GTPC_2, GTPC_3, ASPHERICITY, ACYLINDRICITY, KAPPA2, RGYR_3, RGYR_2, RGYR_1, TOT}; + enum CV_TYPE {RADIUS, TRACE, GTPC_1, GTPC_2, GTPC_3, ASPHERICITY, ACYLINDRICITY, KAPPA2, GYRATION_3, GYRATION_2, GYRATION_1, TOT}; int rg_type; bool use_masses; public: static void registerKeywords( Keywords& keys ); - ColvarRGYR(const ActionOptions&); + ColvarGyration(const ActionOptions&); virtual void calculate(); }; -PLUMED_REGISTER_ACTION(ColvarRGYR,"GYRATION") +PLUMED_REGISTER_ACTION(ColvarGyration,"GYRATION") -void ColvarRGYR::registerKeywords( Keywords& keys ){ +void ColvarGyration::registerKeywords( Keywords& keys ){ Colvar::registerKeywords( keys ); keys.add("compulsory","TYPE","RADIUS","The type of calculation relative to the Gyration Tensor you want to perform"); keys.add("atoms","ATOMS","the group of atoms that you are calculating the Gyration Tensor for"); keys.addFlag("NOT_MASS_WEIGHTED",false,"set the masses of all the atoms equal to one"); } -ColvarRGYR::ColvarRGYR(const ActionOptions&ao): +ColvarGyration::ColvarGyration(const ActionOptions&ao): PLUMED_COLVAR_INIT(ao), use_masses(true) { @@ -106,9 +106,9 @@ use_masses(true) else if(Type=="ASPHERICITY") rg_type=ASPHERICITY; else if(Type=="ACYLINDRICITY") rg_type=ACYLINDRICITY; else if(Type=="KAPPA2") rg_type=KAPPA2; - else if(Type=="RGYR_3") rg_type=RGYR_3; - else if(Type=="RGYR_2") rg_type=RGYR_2; - else if(Type=="RGYR_1") rg_type=RGYR_1; + else if(Type=="GYRATION_3") rg_type=GYRATION_3; + else if(Type=="GYRATION_2") rg_type=GYRATION_2; + else if(Type=="GYRATION_1") rg_type=GYRATION_1; else error("Unknown GYRATION type"); switch(rg_type) @@ -121,9 +121,9 @@ use_masses(true) case ASPHERICITY: log.printf(" THE ASPHERICITY (b');"); break; case ACYLINDRICITY: log.printf(" THE ACYLINDRICITY (c');"); break; case KAPPA2: log.printf(" THE RELATIVE SHAPE ANISOTROPY (kappa^2);"); break; - case RGYR_3: log.printf(" THE SMALLEST PRINCIPAL RADIUS OF GYRATION (r_g3);"); break; - case RGYR_2: log.printf(" THE MIDDLE PRINCIPAL RADIUS OF GYRATION (r_g2);"); break; - case RGYR_1: log.printf(" THE LARGEST PRINCIPAL RADIUS OF GYRATION (r_g1);"); break; + case GYRATION_3: log.printf(" THE SMALLEST PRINCIPAL RADIUS OF GYRATION (r_g3);"); break; + case GYRATION_2: log.printf(" THE MIDDLE PRINCIPAL RADIUS OF GYRATION (r_g2);"); break; + case GYRATION_1: log.printf(" THE LARGEST PRINCIPAL RADIUS OF GYRATION (r_g1);"); break; } if(rg_type>TRACE) log<<" Bibliography "<<plumed.cite("JiriĚ Vymetal and JiriĚ Vondrasek, J. Phys. Chem. A 115, 11455 (2011)"); log<<"\n"; @@ -135,7 +135,7 @@ use_masses(true) requestAtoms(atoms); } -void ColvarRGYR::calculate(){ +void ColvarGyration::calculate(){ std::vector<Vector> derivatives( getNumberOfAtoms() ); Tensor virial; virial.zero(); @@ -267,7 +267,7 @@ void ColvarRGYR::calculate(){ if(rgyr*totmass>1e-6) prefactor[pc_index]=1.0/(totmass*rgyr); //some parts of derivate break; } - case RGYR_3: //the smallest principal radius of gyration + case GYRATION_3: //the smallest principal radius of gyration { rgyr=sqrt((princ_comp[1]+princ_comp[2])/totmass); if (rgyr*totmass>1e-6){ @@ -276,7 +276,7 @@ void ColvarRGYR::calculate(){ } break; } - case RGYR_2: //the midle principal radius of gyration + case GYRATION_2: //the midle principal radius of gyration { rgyr=sqrt((princ_comp[0]+princ_comp[2])/totmass); if (rgyr*totmass>1e-6){ @@ -285,7 +285,7 @@ void ColvarRGYR::calculate(){ } break; } - case RGYR_1: //the largest principal radius of gyration + case GYRATION_1: //the largest principal radius of gyration { rgyr=sqrt((princ_comp[0]+princ_comp[1])/totmass); if (rgyr*totmass>1e-6){