forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15253 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
2a1b47172d
commit
a329a724b2
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@ -77,7 +77,6 @@ void AtomVecDPD::grow(int n)
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uCG = memory->grow(atom->uCG,nmax,"atom:uCG");
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uCGnew = memory->grow(atom->uCGnew,nmax,"atom:uCGnew");
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duChem = memory->grow(atom->duChem,nmax,"atom:duChem");
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ssaAIR = memory->grow(atom->ssaAIR,nmax,"atom:ssaAIR");
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if (atom->nextra_grow)
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for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
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@ -101,7 +100,6 @@ void AtomVecDPD::grow_reset()
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uCG = atom->uCG;
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uCGnew = atom->uCGnew;
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duChem = atom->duChem;
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ssaAIR = atom->ssaAIR;
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}
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/* ----------------------------------------------------------------------
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@ -126,7 +124,6 @@ void AtomVecDPD::copy(int i, int j, int delflag)
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uChem[j] = uChem[i];
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uCG[j] = uCG[i];
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uCGnew[j] = uCGnew[i];
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ssaAIR[j] = ssaAIR[i];
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if (atom->nextra_grow)
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for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
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@ -516,41 +513,6 @@ int AtomVecDPD::pack_border_hybrid(int n, int *list, double *buf)
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return m;
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}
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/* ----------------------------------------------------------------------
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convert atom coords into the ssa active interaction region number
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------------------------------------------------------------------------- */
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int AtomVecDPD::coord2ssaAIR(double *x)
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{
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int ix, iy, iz;
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ix = iy = iz = 0;
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if (x[2] < domain->sublo[2]) iz = -1;
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if (x[2] > domain->subhi[2]) iz = 1;
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if (x[1] < domain->sublo[1]) iy = -1;
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if (x[1] > domain->subhi[1]) iy = 1;
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if (x[0] < domain->sublo[0]) ix = -1;
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if (x[0] > domain->subhi[0]) ix = 1;
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if(iz < 0){
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return 0;
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} else if(iz == 0){
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if( iy<0 ) return 0; // bottom left/middle/right
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if( (iy==0) && (ix<0) ) return 0; // left atoms
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if( (iy==0) && (ix==0) ) return 1; // Locally owned atoms
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if( (iy==0) && (ix>0) ) return 3; // Right atoms
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if( (iy>0) && (ix==0) ) return 2; // Top-middle atoms
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if( (iy>0) && (ix!=0) ) return 4; // Top-right and top-left atoms
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} else { // iz > 0
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if((ix==0) && (iy==0)) return 5; // Back atoms
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if((ix==0) && (iy!=0)) return 6; // Top-back and bottom-back atoms
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if((ix!=0) && (iy==0)) return 7; // Left-back and right-back atoms
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if((ix!=0) && (iy!=0)) return 8; // Back corner atoms
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}
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return 0;
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}
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/* ---------------------------------------------------------------------- */
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void AtomVecDPD::unpack_border(int n, int first, double *buf)
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@ -573,7 +535,6 @@ void AtomVecDPD::unpack_border(int n, int first, double *buf)
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uChem[i] = buf[m++];
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uCG[i] = buf[m++];
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uCGnew[i] = buf[m++];
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ssaAIR[i] = coord2ssaAIR(x[i]);
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}
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if (atom->nextra_border)
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@ -607,7 +568,6 @@ void AtomVecDPD::unpack_border_vel(int n, int first, double *buf)
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uChem[i] = buf[m++];
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uCG[i] = buf[m++];
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uCGnew[i] = buf[m++];
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ssaAIR[i] = coord2ssaAIR(x[i]);
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}
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if (atom->nextra_border)
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@ -648,7 +608,6 @@ int AtomVecDPD::unpack_border_hybrid(int n, int first, double *buf)
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uChem[i] = buf[m++];
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uCG[i] = buf[m++];
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uCGnew[i] = buf[m++];
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ssaAIR[i] = coord2ssaAIR(x[i]);
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}
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return m;
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}
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@ -710,7 +669,6 @@ int AtomVecDPD::unpack_exchange(double *buf)
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uChem[nlocal] = buf[m++];
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uCG[nlocal] = buf[m++];
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uCGnew[nlocal] = buf[m++];
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ssaAIR[nlocal] = 1; /* coord2ssaAIR(x[nlocal]) */
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if (atom->nextra_grow)
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for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
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@ -801,7 +759,6 @@ int AtomVecDPD::unpack_restart(double *buf)
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uCond[nlocal] = buf[m++];
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uMech[nlocal] = buf[m++];
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uChem[nlocal] = buf[m++];
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ssaAIR[nlocal] = 1; /* coord2ssaAIR(x[nlocal]) */
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double **extra = atom->extra;
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if (atom->nextra_store) {
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@ -842,7 +799,6 @@ void AtomVecDPD::create_atom(int itype, double *coord)
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uCG[nlocal] = 0.0;
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uCGnew[nlocal] = 0.0;
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duChem[nlocal] = 0.0;
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ssaAIR[nlocal] = 1; /* coord2ssaAIR(x[nlocal]) */
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atom->nlocal++;
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}
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@ -883,7 +839,6 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values)
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uChem[nlocal] = 0.0;
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uCG[nlocal] = 0.0;
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uCGnew[nlocal] = 0.0;
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ssaAIR[nlocal] = 1; /* coord2ssaAIR(x[nlocal]) */
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atom->nlocal++;
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}
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@ -896,7 +851,6 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values)
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int AtomVecDPD::data_atom_hybrid(int nlocal, char **values)
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{
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dpdTheta[nlocal] = atof(values[0]);
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ssaAIR[nlocal] = 1; /* coord2ssaAIR(x[nlocal]) */
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return 1;
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}
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@ -978,7 +932,6 @@ bigint AtomVecDPD::memory_usage()
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if (atom->memcheck("uCG")) bytes += memory->usage(uCG,nmax);
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if (atom->memcheck("uCGnew")) bytes += memory->usage(uCGnew,nmax);
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if (atom->memcheck("duChem")) bytes += memory->usage(duChem,nmax);
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if (atom->memcheck("ssaAIR")) bytes += memory->usage(ssaAIR,nmax);
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return bytes;
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}
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@ -60,7 +60,6 @@ class AtomVecDPD : public AtomVec {
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bigint memory_usage();
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double *uCond,*uMech,*uChem,*uCG,*uCGnew,*rho,*dpdTheta;
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double *duChem;
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int *ssaAIR; // Shardlow Splitting Algorithm Active Interaction Region number
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protected:
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tagint *tag;
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@ -68,7 +67,6 @@ class AtomVecDPD : public AtomVec {
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imageint *image;
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double **x,**v,**f;
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int coord2ssaAIR(double *); // map atom coord to an AIR number
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};
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}
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@ -27,6 +27,7 @@
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#include "domain.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "math_special.h"
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#include "pair_dpd_fdt_energy.h"
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#include <float.h> // DBL_EPSILON
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@ -36,6 +37,7 @@
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using namespace LAMMPS_NS;
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using namespace FixConst;
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using namespace MathSpecial;
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enum{NONE,HARMONIC};
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enum{LUCY};
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@ -53,18 +55,6 @@ typedef double TimerType;
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TimerType getTimeStamp(void) { return MPI_Wtime(); }
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double getElapsedTime( const TimerType &t0, const TimerType &t1) { return t1-t0; }
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// Fast (non-IEEE) x^p function where x is a double and p is a positive, integral value.
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template <typename intType>
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inline double fastpowi( const double x, const intType p )
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{
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if (p == 1) return x;
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else if (p == 2) return x*x;
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else if (p == 3) return x*x*x;
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else if (p == 0) return 1.0;
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else
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return pow(x, (double)p);
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}
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} // end namespace
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/* ---------------------------------------------------------------------- */
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@ -80,6 +70,8 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) :
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params = NULL;
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mol2param = NULL;
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pairDPDE = NULL;
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id_fix_species = NULL;
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id_fix_species_old = NULL;
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const int Verbosity = 1;
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@ -130,7 +122,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) :
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else
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msg += std::string("dense");
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error->message(__FILE__, __LINE__, msg.c_str());
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error->message(FLERR, msg.c_str());
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}
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}
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@ -172,7 +164,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) :
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if (comm->me == 0 and Verbosity > 1){
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char msg[128];
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sprintf(msg, "FixRX: RK4 numSteps= %d", minSteps);
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error->message(__FILE__, __LINE__, msg);
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error->message(FLERR, msg);
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}
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}
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else if (odeIntegrationFlag == ODE_LAMMPS_RK4 && narg>8){
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@ -198,7 +190,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) :
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//printf("FixRX: RKF45 minSteps= %d maxIters= %d absTol= %e relTol= %e\n", minSteps, maxIters, absTol, relTol);
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char msg[128];
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sprintf(msg, "FixRX: RKF45 minSteps= %d maxIters= %d relTol= %.1e absTol= %.1e diagnosticFrequency= %d", minSteps, maxIters, relTol, absTol, diagnosticFrequency);
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error->message(__FILE__, __LINE__, msg);
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error->message(FLERR, msg);
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}
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}
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@ -222,11 +214,17 @@ FixRX::~FixRX()
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delete [] stoichReactants[ii];
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delete [] stoichProducts[ii];
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}
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delete [] Arr;
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delete [] nArr;
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delete [] Ea;
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delete [] tempExp;
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delete [] stoich;
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delete [] stoichReactants;
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delete [] stoichProducts;
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delete [] kR;
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delete [] id_fix_species;
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delete [] id_fix_species_old;
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if (useSparseKinetics){
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memory->destroy( sparseKinetics_nu );
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memory->destroy( sparseKinetics_nuk );
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@ -244,10 +242,10 @@ void FixRX::post_constructor()
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bool match;
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for (int i = 0; i < modify->nfix; i++)
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if (strncmp(modify->fix[i]->style,"property/atom",13) == 0)
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error->all(FLERR,"fix rx cannot be combined with fix property/atom");
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if (strncmp(modify->fix[i]->style,"property/atom",13) == 0)
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error->all(FLERR,"fix rx cannot be combined with fix property/atom");
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char **tmpspecies = new char*[maxspecies];
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char **tmpspecies = new char*[maxspecies];
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for(int jj=0; jj < maxspecies; jj++)
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tmpspecies[jj] = NULL;
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@ -256,7 +254,7 @@ void FixRX::post_constructor()
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FILE *fp;
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fp = NULL;
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if (comm->me == 0) {
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fp = fopen(kineticsFile,"r");
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fp = force->open_potential(kineticsFile);
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if (fp == NULL) {
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char str[128];
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sprintf(str,"Cannot open rx file %s",kineticsFile);
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@ -266,7 +264,7 @@ void FixRX::post_constructor()
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// Assign species names to tmpspecies array and determine the number of unique species
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int n,nwords,ispecies;
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int n,nwords;
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char line[MAXLINE],*ptr;
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int eof = 0;
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char * word;
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@ -306,7 +304,7 @@ void FixRX::post_constructor()
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if(!match){
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if(nUniqueSpecies+1>=maxspecies)
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error->all(FLERR,"Exceeded the maximum number of species permitted in fix rx.");
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tmpspecies[nUniqueSpecies] = new char[strlen(word)];
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tmpspecies[nUniqueSpecies] = new char[strlen(word)+1];
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strcpy(tmpspecies[nUniqueSpecies],word);
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nUniqueSpecies++;
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}
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@ -350,8 +348,8 @@ void FixRX::post_constructor()
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strncat(str1,tmpspecies[ii],strlen(tmpspecies[ii]));
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strncat(str2,tmpspecies[ii],strlen(tmpspecies[ii]));
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strncat(str2,"Old",3);
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newarg[ii+3] = new char[strlen(str1)];
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newarg2[ii+3] = new char[strlen(str2)];
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newarg[ii+3] = new char[strlen(str1)+1];
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newarg2[ii+3] = new char[strlen(str2)+1];
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strcpy(newarg[ii+3],str1);
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strcpy(newarg2[ii+3],str2);
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}
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@ -368,11 +366,15 @@ void FixRX::post_constructor()
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if(nspecies==0) error->all(FLERR,"There are no rx species specified.");
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for(int jj=0;jj<maxspecies;jj++) delete tmpspecies[jj];
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delete tmpspecies;
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for(int jj=0;jj<nspecies;jj++) {
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delete[] tmpspecies[jj];
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delete[] newarg[jj+3];
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delete[] newarg2[jj+3];
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}
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delete newarg;
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delete newarg2;
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delete[] newarg;
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delete[] newarg2;
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delete[] tmpspecies;
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read_file( kineticsFile );
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@ -479,7 +481,7 @@ int FixRX::initSparse()
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if (comm->me == 0 and Verbosity > 1){
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char msg[256];
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sprintf(msg, "FixRX: Sparsity of Stoichiometric Matrix= %.1f%% non-zeros= %d nspecies= %d nreactions= %d maxReactants= %d maxProducts= %d maxSpecies= %d integralReactions= %d", 100*(double(nzeros) / (nspecies * nreactions)), nzeros, nspecies, nreactions, mxreac, mxprod, (mxreac + mxprod), SparseKinetics_enableIntegralReactions);
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error->message(__FILE__, __LINE__, msg);
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error->message(FLERR, msg);
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}
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// Allocate the sparse matrix data.
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@ -757,7 +759,7 @@ void FixRX::pre_force(int vflag)
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if (nFails > 0){
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char sbuf[128];
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sprintf(sbuf,"in FixRX::pre_force, ODE solver failed for %d atoms.", nFails);
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error->warning(__FILE__, __LINE__, sbuf);
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error->warning(FLERR, sbuf);
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}
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// Compute and report ODE diagnostics, if requested.
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@ -791,7 +793,7 @@ void FixRX::read_file(char *file)
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FILE *fp;
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fp = NULL;
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if (comm->me == 0) {
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fp = fopen(file,"r");
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fp = force->open_potential(file);
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if (fp == NULL) {
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char str[128];
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sprintf(str,"Cannot open rx file %s",file);
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@ -828,7 +830,7 @@ void FixRX::read_file(char *file)
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}
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// open file on proc 0
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if (comm->me == 0) fp = fopen(file,"r");
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if (comm->me == 0) fp = force->open_potential(file);
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// read each reaction from kinetics file
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eof=0;
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@ -895,8 +897,10 @@ void FixRX::read_file(char *file)
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}
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}
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if(ispecies==nspecies){
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printf("%s mol fraction is not found in data file\n",word);
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printf("nspecies=%d ispecies=%d\n",nspecies,ispecies);
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if (comm->me) {
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fprintf(stderr,"%s mol fraction is not found in data file\n",word);
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fprintf(stderr,"nspecies=%d ispecies=%d\n",nspecies,ispecies);
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}
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error->all(FLERR,"Illegal fix rx command");
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}
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word = strtok(NULL, " \t\n\r\f");
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@ -1612,12 +1616,12 @@ int FixRX::rhs_sparse(double t, const double *y, double *dydt, void *v_params) c
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{
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double rxnRateLawForward;
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if (isIntegral(i)){
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rxnRateLawForward = kFor[i] * ::fastpowi( conc[ nuk[i][0] ], inu[i][0]);
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rxnRateLawForward = kFor[i] * powint( conc[ nuk[i][0] ], inu[i][0]);
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for (int kk = 1; kk < maxReactants; ++kk){
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const int k = nuk[i][kk];
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if (k == SparseKinetics_invalidIndex) break;
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//if (k != SparseKinetics_invalidIndex)
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rxnRateLawForward *= ::fastpowi( conc[k], inu[i][kk] );
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rxnRateLawForward *= powint( conc[k], inu[i][kk] );
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}
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} else {
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rxnRateLawForward = kFor[i] * pow( conc[ nuk[i][0] ], nu[i][0]);
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@ -1692,7 +1696,7 @@ void FixRX::computeLocalTemperature()
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int newton_pair = force->newton_pair;
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// local temperature variables
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double wij, fr, fr4;
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double wij=0.0, fr, fr4;
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double *dpdTheta = atom->dpdTheta;
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// Initialize the local density and local temperature arrays
|
||||
|
|
@ -1742,7 +1746,7 @@ void FixRX::computeLocalTemperature()
|
|||
if(wtFlag==LUCY){
|
||||
wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio);
|
||||
dpdThetaLocal[i] += wij/dpdTheta[j];
|
||||
if (newton_pair || j < nlocal)
|
||||
if (newton_pair || j < nlocal)
|
||||
dpdThetaLocal[j] += wij/dpdTheta[i];
|
||||
}
|
||||
|
||||
|
|
|
|||
|
|
@ -105,8 +105,29 @@ FixShardlow::FixShardlow(LAMMPS *lmp, int narg, char **arg) :
|
|||
|
||||
if(pairDPD == NULL && pairDPDE == NULL)
|
||||
error->all(FLERR,"Must use pair_style dpd/fdt or dpd/fdt/energy with fix shardlow");
|
||||
if(!(atom->dpd_flag))
|
||||
error->all(FLERR,"Must use atom_style dpd with fix shardlow");
|
||||
|
||||
// Setup the ssaAIR array
|
||||
atom->ssaAIR = NULL;
|
||||
grow_arrays(atom->nmax);
|
||||
for (int i = 0; i < atom->nlocal; i++) {
|
||||
atom->ssaAIR[i] = 1; /* coord2ssaAIR(x[i]) */
|
||||
}
|
||||
|
||||
// Setup callbacks for maintaining atom->ssaAIR[]
|
||||
atom->add_callback(0); // grow (aka exchange)
|
||||
atom->add_callback(1); // restart
|
||||
atom->add_callback(2); // border
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
FixShardlow::~FixShardlow()
|
||||
{
|
||||
atom->delete_callback(id, 0);
|
||||
atom->delete_callback(id, 1);
|
||||
atom->delete_callback(id, 2);
|
||||
|
||||
memory->destroy(atom->ssaAIR);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
|
@ -506,3 +527,84 @@ void FixShardlow::unpack_reverse_comm(int n, int *list, double *buf)
|
|||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
convert atom coords into the ssa active interaction region number
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
int FixShardlow::coord2ssaAIR(double *x)
|
||||
{
|
||||
int ix, iy, iz;
|
||||
|
||||
ix = iy = iz = 0;
|
||||
if (x[2] < domain->sublo[2]) iz = -1;
|
||||
if (x[2] >= domain->subhi[2]) iz = 1;
|
||||
if (x[1] < domain->sublo[1]) iy = -1;
|
||||
if (x[1] >= domain->subhi[1]) iy = 1;
|
||||
if (x[0] < domain->sublo[0]) ix = -1;
|
||||
if (x[0] >= domain->subhi[0]) ix = 1;
|
||||
|
||||
if(iz < 0){
|
||||
return 0;
|
||||
} else if(iz == 0){
|
||||
if( iy<0 ) return 0; // bottom left/middle/right
|
||||
if( (iy==0) && (ix<0) ) return 0; // left atoms
|
||||
if( (iy==0) && (ix==0) ) return 1; // Locally owned atoms
|
||||
if( (iy==0) && (ix>0) ) return 3; // Right atoms
|
||||
if( (iy>0) && (ix==0) ) return 2; // Top-middle atoms
|
||||
if( (iy>0) && (ix!=0) ) return 4; // Top-right and top-left atoms
|
||||
} else { // iz > 0
|
||||
if((ix==0) && (iy==0)) return 5; // Back atoms
|
||||
if((ix==0) && (iy!=0)) return 6; // Top-back and bottom-back atoms
|
||||
if((ix!=0) && (iy==0)) return 7; // Left-back and right-back atoms
|
||||
if((ix!=0) && (iy!=0)) return 8; // Back corner atoms
|
||||
}
|
||||
|
||||
return 0;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixShardlow::grow_arrays(int nmax)
|
||||
{
|
||||
memory->grow(atom->ssaAIR,nmax,"fix_shardlow:ssaAIR");
|
||||
}
|
||||
|
||||
void FixShardlow::copy_arrays(int i, int j, int delflag)
|
||||
{
|
||||
atom->ssaAIR[j] = atom->ssaAIR[i];
|
||||
}
|
||||
|
||||
void FixShardlow::set_arrays(int i)
|
||||
{
|
||||
atom->ssaAIR[i] = 1; /* coord2ssaAIR(x[i]) */
|
||||
}
|
||||
|
||||
int FixShardlow::unpack_border(int n, int first, double *buf)
|
||||
{
|
||||
int i,last = first + n;
|
||||
for (i = first; i < last; i++) {
|
||||
atom->ssaAIR[i] = coord2ssaAIR(atom->x[i]);
|
||||
}
|
||||
return 0;
|
||||
}
|
||||
|
||||
int FixShardlow::unpack_exchange(int i, double *buf)
|
||||
{
|
||||
atom->ssaAIR[i] = 1; /* coord2ssaAIR(x[i]) */
|
||||
return 0;
|
||||
}
|
||||
|
||||
void FixShardlow::unpack_restart(int i, int nth)
|
||||
{
|
||||
atom->ssaAIR[i] = 1; /* coord2ssaAIR(x[i]) */
|
||||
}
|
||||
|
||||
double FixShardlow::memory_usage()
|
||||
{
|
||||
double bytes = 0.0;
|
||||
bytes += memory->usage(atom->ssaAIR,atom->nmax);
|
||||
bytes += sizeof(double)*3*atom->nghost; // v_t0[]
|
||||
return bytes;
|
||||
}
|
||||
|
||||
|
|
|
|||
|
|
@ -27,12 +27,23 @@ namespace LAMMPS_NS {
|
|||
class FixShardlow : public Fix {
|
||||
public:
|
||||
FixShardlow(class LAMMPS *, int, char **);
|
||||
virtual ~FixShardlow() {}
|
||||
~FixShardlow();
|
||||
int setmask();
|
||||
virtual void init_list(int,class NeighList *);
|
||||
virtual void setup(int);
|
||||
virtual void initial_integrate(int);
|
||||
|
||||
void grow_arrays(int);
|
||||
void copy_arrays(int, int, int);
|
||||
void set_arrays(int);
|
||||
|
||||
// int pack_border(int, int *, double *);
|
||||
int unpack_border(int, int, double *);
|
||||
int unpack_exchange(int, double *);
|
||||
void unpack_restart(int, int);
|
||||
|
||||
double memory_usage();
|
||||
|
||||
protected:
|
||||
int pack_reverse_comm(int, int, double *);
|
||||
void unpack_reverse_comm(int, int *, double *);
|
||||
|
|
@ -46,6 +57,8 @@ class FixShardlow : public Fix {
|
|||
private:
|
||||
class NeighList *list;
|
||||
|
||||
int coord2ssaAIR(double *); // map atom coord to an AIR number
|
||||
|
||||
};
|
||||
|
||||
}
|
||||
|
|
|
|||
|
|
@ -179,8 +179,6 @@ void PairDPDfdt::settings(int narg, char **arg)
|
|||
temperature = force->numeric(FLERR,arg[0]);
|
||||
cut_global = force->numeric(FLERR,arg[1]);
|
||||
seed = force->inumeric(FLERR,arg[2]);
|
||||
if (atom->dpd_flag != 1)
|
||||
error->all(FLERR,"pair_style dpd/fdt requires atom_style dpd");
|
||||
|
||||
// initialize Marsaglia RNG with processor-unique seed
|
||||
|
||||
|
|
|
|||
|
|
@ -75,13 +75,16 @@ PairExp6rx::PairExp6rx(LAMMPS *lmp) : Pair(lmp)
|
|||
|
||||
PairExp6rx::~PairExp6rx()
|
||||
{
|
||||
for (int i=0; i < nparams; ++i) {
|
||||
delete[] params[i].name;
|
||||
delete[] params[i].potential;
|
||||
}
|
||||
memory->destroy(params);
|
||||
memory->destroy(mol2param);
|
||||
|
||||
if (allocated) {
|
||||
memory->destroy(setflag);
|
||||
memory->destroy(cutsq);
|
||||
|
||||
memory->destroy(cut);
|
||||
}
|
||||
}
|
||||
|
|
@ -631,6 +634,9 @@ void PairExp6rx::coeff(int narg, char **arg)
|
|||
//printf("params[%d].name= %s ispecies= %d potential= %s potentialType= %d\n", iparam, params[iparam].name, params[iparam].ispecies, params[iparam].potential, params[iparam].potentialType);
|
||||
}
|
||||
}
|
||||
delete[] site1;
|
||||
delete[] site2;
|
||||
site1 = site2 = NULL;
|
||||
|
||||
fuchslinR = force->numeric(FLERR,arg[5]);
|
||||
fuchslinEpsilon = force->numeric(FLERR,arg[6]);
|
||||
|
|
|
|||
Loading…
Reference in New Issue