Merge pull request #2750 from akohlmey/update-bop
Updated pair style bop
This commit is contained in:
Axel Kohlmeyer
@ -19,11 +19,9 @@
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0.00000000E+00 0.00000000E+00
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0.50000000E+00 0.00000000E+00 0.10000000E+07
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0.39687010E+00 0.88101950E+00 -0.27788970E+00
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-0.10071280E+00 0.10000000E+01 0.10071280E+00
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0.20952380E+00 0.60000000E+00 0.19047620E+00
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0.39284960E-02 0.99992720E+00 -0.38556650E-02
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-0.10071280E+00 0.10000000E+01 0.10071280E+00
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0.20073220E+00 0.60000000E+00 0.19926780E+00
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||||
0.20952380E+00 0.60000000E+00 0.19047620E+00
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0.39284960E-02 0.99992720E+00 -0.38556650E-02
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0.11718170E+00 0.83481160E+00 0.48006700E-01
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0.37236414E+06 0.37236414E+06 0.37236414E+06 0.37236414E+06 0.37236414E+06
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@ -4831,3 +4829,5 @@
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0.00000000E+00
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0.00000000E+00
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0.00000000E+00
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0.00000000E+00
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0.00000000E+00
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9664
potentials/CdTeZn.bop.table
Normal file
9664
potentials/CdTeZn.bop.table
Normal file
File diff suppressed because it is too large
Load Diff
@ -19,11 +19,9 @@
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0.00000000E+00 0.00000000E+00
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0.50000000E+00 0.00000000E+00 0.10E-04
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9.21518535E-02 7.20160363E-01 1.87687783E-01
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5.37304525E-02 7.20160376E-01 2.26109172E-01
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2.34227480E-01 7.65772520E-01 0.00000000E+00
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-3.18730636E-02 7.49789590E-01 2.82083474E-01
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5.37304525E-02 7.20160376E-01 2.26109172E-01
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2.56221496E-01 6.68582598E-01 7.51959058E-02
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2.34227480E-01 7.65772520E-01 0.00000000E+00
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-3.18730636E-02 7.49789590E-01 2.82083474E-01
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-2.11787351E-02 7.66726837E-01 2.54451898E-01
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0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03
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@ -4831,3 +4829,5 @@
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0.00000000E+00
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0.00000000E+00
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0.00000000E+00
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0.00000000E+00
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0.00000000E+00
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8
src/.gitignore
vendored
8
src/.gitignore
vendored
@ -923,8 +923,6 @@
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/pair_dipole_cut.h
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/pair_dipole_sf.cpp
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/pair_dipole_sf.h
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/pair_dpd_mt.cpp
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/pair_dpd_mt.h
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/pair_dsmc.cpp
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/pair_dsmc.h
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/pair_e3b.cpp
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@ -1400,8 +1398,10 @@
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/pair_thole.h
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/pair_buck_mdf.cpp
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/pair_buck_mdf.h
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/pair_dpd_conservative.cpp
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/pair_dpd_conservative.h
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/pair_dpd_ext.cpp
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/pair_dpd_ext.h
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/pair_dpd_ext_tstat.cpp
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/pair_dpd_ext_tstat.h
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/pair_dpd_fdt.cpp
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/pair_dpd_fdt.h
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/pair_dpd_fdt_energy.cpp
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File diff suppressed because it is too large
Load Diff
@ -17,9 +17,9 @@
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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PairStyle(bop,PairBOP)
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// clang-format off
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PairStyle(bop,PairBOP);
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// clang-format on
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#else
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#ifndef LMP_PAIR_BOP_H
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@ -28,8 +28,10 @@ PairStyle(bop,PairBOP)
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#include "pair.h"
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namespace LAMMPS_NS {
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class TabularFunction;
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class PairBOP : public Pair {
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public:
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PairBOP(class LAMMPS *);
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virtual ~PairBOP();
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@ -41,117 +43,50 @@ class PairBOP : public Pair {
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double memory_usage();
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private:
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int maxneigh; // maximum size of neighbor list on this processor
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int maxneigh3; // maximum size of neighbor list on this processor
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int update_list; // check for changing maximum size of neighbor list
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int maxbopn; // maximum size of bop neighbor list for allocation
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int maxnall; // maximum size of bop neighbor list for allocation
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int nr; // increments for the BOP pair potential
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int ntheta; // increments for the angle function
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int npower; // power of the angular function
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int nBOt; // second BO increments
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int bop_types; // number of elements in potential
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int npairs; // number of element pairs
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int bop_step;
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int allocate_neigh;
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int nb_pi,nb_sg;
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int ago1;
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int *BOP_index; // index for neighbor list position
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int *BOP_total; // index for neighbor list position
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int *BOP_index3; // index for neighbor list position
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int *BOP_total3; // index for neighbor list position
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int *neigh_index; // index for neighbor list position
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int *neigh_index3; // index for neighbor list position
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int neigh_total; // total number of neighbors stored
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int neigh_total3; // total number of neighbors stored
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int *cos_index; // index for neighbor cosine if not using on the fly
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int *neigh_flag; // index for neighbor cosine if not using on the fly
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int *neigh_flag3; // index for neighbor cosine if not using on the fly
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int cos_total; // number of cosines stored if not using on the fly
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int neigh_ct; // limit for large arrays
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struct PairParameters {
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double cutB, cutBsq, cutL, cutLsq;
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TabularFunction *betaS;
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TabularFunction *betaP;
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TabularFunction *rep;
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TabularFunction *cphi;
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TabularFunction *bo;
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PairParameters();
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~PairParameters();
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};
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// Parameters variables
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struct PairList1 {
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double r, dis[3];
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double betaS, dBetaS, betaP, dBetaP, rep, dRep;
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PairList1(){};
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};
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int ncutoff,nfunc;
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int a_flag;
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double *pi_a,*pro_delta,*pi_delta;
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double *pi_p,*pi_c,*sigma_r0,*pi_r0,*phi_r0;
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double *sigma_rc,*pi_rc,*phi_rc,*r1,*sigma_beta0;
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double *pi_beta0,*phi0,*sigma_n,*pi_n,*phi_m;
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double *sigma_nc,*pi_nc,*phi_nc;
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double *pro,*sigma_delta,*sigma_c,*sigma_a;
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double *sigma_f,*sigma_k,*small3;
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double small1,small2,small3g,small4,small5,small6,small7;
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double which,alpha,alpha1,beta1,gamma1,alpha2,beta2,alpha3;
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double beta3,rsmall,rbig,rcore;
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char **words;
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struct PairList2 {
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double r, dis[3];
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double rep, dRep;
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PairList2(){};
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};
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double cutmax; // max cutoff for all elements
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int otfly; // Defines whether to do on the fly
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// calculations of angles and distances
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// on the fly will slow down calculations
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// but requires less memory on = 1, off=0
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struct TripleList {
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double G, dG, cosAng, dCosAngi[3], dCosAngj[3], dCosAngk[3];
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TripleList(){};
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};
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// Neigh variables
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struct B_SG {
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double dAA[3];
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double dBB[3];
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double dCC[3];
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double dDD[3];
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double dEE1[3];
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double dFF[3];
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double dAAC[3];
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double dSigB1[3];
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double dSigB[3];
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int temp;
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int i;
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int j;
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};
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double *rcut,*rcut3,*dr,*rdr,*dr3,*rdr3;
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double *rcutsq,*rcutsq3;
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double **disij,*rij;
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double rcutall,rctroot;
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// Triple variables
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double *cosAng,***dcosAng,***dcAng;
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// Double variables
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double *betaS,*dBetaS,*betaP;
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double *dBetaP,*repul,*dRepul;
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// Sigma variables
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int *itypeSigBk,nSigBk;
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double sigB,sigB_0;
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double sigB1;
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// Pi variables
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int *itypePiBk,nPiBk;
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double piB,piB_0;
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// Grids1 variables
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double **pBetaS,**pBetaS1,**pBetaS2,**pBetaS3;
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double **pBetaS4,**pBetaS5,**pBetaS6;
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// Grids2 variables
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double **pBetaP,**pBetaP1,**pBetaP2,**pBetaP3;
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double **pBetaP4,**pBetaP5,**pBetaP6;
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// Grids3 variables
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double **pRepul,**pRepul1,**pRepul2,**pRepul3;
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double **pRepul4,**pRepul5,**pRepul6;
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double **pLong,**pLong1,**pLong2,**pLong3;
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double **pLong4,**pLong5,**pLong6;
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double ****gfunc,****gpara;
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double ****gfunc1,****gfunc2,****gfunc3;
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double ****gfunc4,****gfunc5,****gfunc6;
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double dtheta,rdtheta;
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// Grids4 variables
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double **FsigBO,**FsigBO1,**FsigBO2,**FsigBO3;
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double **FsigBO4,**FsigBO5,**FsigBO6;
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double dBO,rdBO;
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// End of BOP variables
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double **rcmin,**rcmax,**rcmaxp;
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struct B_PI {
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double dAA[3];
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double dBB[3];
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@ -160,64 +95,73 @@ class PairBOP : public Pair {
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int i;
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int j;
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};
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PairParameters *pairParameters;
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TabularFunction *tripletParameters;
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// Parameters variables
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double small1, small2, small3g, small4, small5, small6, small7, *pi_p;
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double *sigma_c, *sigma_a, *pi_c, *pi_a, *sigma_delta, *pi_delta;
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double *sigma_f, *sigma_k, *small3;
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double *pro_delta, *pro;
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int bop_types; // number of elments in potential file
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int npairs; // number of element pairs
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int ntriples; // number of all triples
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char **bop_elements; // names of elements in potential file
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double bytes;
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int otfly; // = 1 faster, more memory, = 0 slower, less memory
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PairList1 *pairlist1;
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PairList2 *pairlist2;
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TripleList *triplelist;
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B_SG *bt_sg;
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B_PI *bt_pi;
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struct B_SG{
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double dAA[3];
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double dBB[3];
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double dCC[3];
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double dDD[3];
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double dEE[3];
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double dEE1[3];
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double dFF[3];
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double dAAC[3];
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double dBBC[3];
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double dCCC[3];
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double dDDC[3];
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double dEEC[3];
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double dFFC[3];
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double dGGC[3];
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double dUT[3];
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double dSigB1[3];
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double dSigB[3];
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int temp;
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int i;
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int j;
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};
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B_SG *bt_sg;
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int *BOP_index; // index for neighbor list position
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int *BOP_total; // index for neighbor list position
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int *BOP_index2; // index for neighbor list position
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int *BOP_total2; // index for neighbor list position
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int *neigh_index; // index for neighbor list position
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int *neigh_index2; // index for neighbor list position
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int atomlimit; // current size of atom based list
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int neighlimit; // current size of neighbor based list
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int neighlimit2; // current size of neighbor based list
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int neineilimit; // current size of triple based list
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int sglimit; // current size of bt_sg
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int pilimit; // current size of bt_pi
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int *cos_index; // index for neighbor cosine if not using on the fly
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double cutmax;
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#if defined(LMP_BOP_WRITE_TABLES)
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void write_tables(int);
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#endif
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void setPbetaS();
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void setPbetaP();
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void setPrepul();
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void setSign();
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void gneigh();
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double sigmaBo(int, int);
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void angle(double, double *, double, double *, double &, double *, double *);
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double SigmaBo(int, int);
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double PiBo(int, int);
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void memory_theta_create();
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void memory_theta_destroy();
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void memory_theta_grow();
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void read_table(char *);
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void allocate();
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void allocate_tables();
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void create_pi(int);
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void create_sigma(int);
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void destroy_pi();
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void destroy_sigma();
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void grow_pi(int,int);
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void grow_sigma(int,int);
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void memory_sg(int);
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void memory_pi(int);
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void initial_sg(int);
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void initial_pi(int);
|
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};
|
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}
|
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|
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} // namespace LAMMPS_NS
|
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|
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#endif
|
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#endif
|
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|
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/* ERROR/WARNING messages:
|
||||
|
||||
E: Illegal ... command
|
||||
E: Illegal pair_style command
|
||||
|
||||
Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
Self-explanatory.
|
||||
|
||||
E: Incorrect args for pair coefficients
|
||||
|
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@ -229,34 +173,20 @@ This is a requirement to use the BOP potential.
|
||||
|
||||
E: Pair style BOP requires newton pair on
|
||||
|
||||
See the newton command. This is a restriction to use the BOP
|
||||
potential.
|
||||
This is a restriction to use the BOP potential.
|
||||
|
||||
E: Pair style bop requires comm ghost cutoff at least 3x larger than %g
|
||||
E: Pair style bop requires a comm ghost cutoff of at least %lf
|
||||
|
||||
Use the communicate ghost command to set this. See the pair bop
|
||||
doc page for more details.
|
||||
Use the comm_modify cutoff to set this. See the pair bop doc page for
|
||||
more details.
|
||||
|
||||
E: All pair coeffs are not set
|
||||
|
||||
All pair coefficients must be set in the data file or by the
|
||||
pair_coeff command before running a simulation.
|
||||
|
||||
E: Too many atom pairs for pair bop
|
||||
|
||||
The number of atomic pairs exceeds the expected number. Check your
|
||||
atomic structure to ensure that it is realistic.
|
||||
|
||||
E: Too many atom triplets for pair bop
|
||||
|
||||
The number of three atom groups for angle determinations exceeds the
|
||||
expected number. Check your atomic structure to ensure that it is
|
||||
realistic.
|
||||
Self-explanatory.
|
||||
|
||||
E: Cannot open BOP potential file %s
|
||||
|
||||
The specified BOP potential file cannot be opened. Check that the
|
||||
path and name are correct.
|
||||
Self-explanatory.
|
||||
|
||||
E: Incorrect table format check for element types
|
||||
|
||||
@ -264,6 +194,12 @@ Self-explanatory.
|
||||
|
||||
E: Unsupported BOP potential file format
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Pair style bop requires system dimension of at least %g
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
*/
|
||||
|
||||
279
src/tabular_function.cpp
Normal file
279
src/tabular_function.cpp
Normal file
@ -0,0 +1,279 @@
|
||||
/* ----------------------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
http://lammps.sandia.gov, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "tabular_function.h"
|
||||
|
||||
#include <cmath>
|
||||
#include <cstring>
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
TabularFunction::TabularFunction()
|
||||
: size(0), xmin(0.0), xmax(0.0), xmaxsq(0.0), rdx(0.0), vmax(0.0),
|
||||
xs(nullptr), ys(nullptr), ys1(nullptr), ys2(nullptr), ys3(nullptr),
|
||||
ys4(nullptr), ys5(nullptr), ys6(nullptr) {}
|
||||
|
||||
TabularFunction::TabularFunction(int n, double x1, double x2)
|
||||
: TabularFunction()
|
||||
{
|
||||
set_xrange(x1, x2);
|
||||
reset_size(n);
|
||||
}
|
||||
|
||||
TabularFunction::~TabularFunction()
|
||||
{
|
||||
delete [] xs;
|
||||
delete [] ys;
|
||||
delete [] ys1;
|
||||
delete [] ys2;
|
||||
delete [] ys3;
|
||||
delete [] ys4;
|
||||
delete [] ys5;
|
||||
delete [] ys6;
|
||||
}
|
||||
|
||||
void TabularFunction::set_values(int n, double x1, double x2, double *values)
|
||||
{
|
||||
reset_size(n);
|
||||
set_xrange(x1, x2);
|
||||
memcpy(ys, values, n*sizeof(double));
|
||||
initialize();
|
||||
}
|
||||
|
||||
void TabularFunction::set_values(int n, double x1, double x2, double *values, double epsilon)
|
||||
{
|
||||
int ilo=0,ihi=n-1;
|
||||
double vlo, vhi;
|
||||
|
||||
// get lo/hi boundaries where value < epsilon to shrink stored table
|
||||
for (int i = ilo; ((fabs(values[i]) <= epsilon) && (i < n)); ++i)
|
||||
ilo = i;
|
||||
for (int i = ihi; ((fabs(values[i]) <= epsilon) && (i >= 0)); --i)
|
||||
ihi = i;
|
||||
if (ihi < ilo) ihi = ilo;
|
||||
|
||||
vlo = values[ilo];
|
||||
vhi = values[ilo];
|
||||
for (int i = ilo; i <= ihi; ++i) {
|
||||
if (vlo > values[i]) vlo = values[i];
|
||||
if (vhi < values[i]) vhi = values[i];
|
||||
}
|
||||
|
||||
// do not shrink small tables
|
||||
if (ihi - ilo < 50) {
|
||||
ilo = 0;
|
||||
ihi = n-1;
|
||||
}
|
||||
|
||||
xmin = x1 + (x2-x1)/(n -1)*ilo;
|
||||
xmax = xmin + (x2-x1)/(n -1)*(ihi-ilo);
|
||||
xmaxsq = xmax*xmax;
|
||||
n = ihi - ilo + 1;
|
||||
reset_size(n);
|
||||
for (int i = ilo; i <= ihi; i++) {
|
||||
ys[i-ilo] = values[i];
|
||||
}
|
||||
initialize();
|
||||
}
|
||||
|
||||
void TabularFunction::set_xrange(double x1, double x2)
|
||||
{
|
||||
xmin = x1;
|
||||
xmax = x2;
|
||||
xmaxsq = x2*x2;
|
||||
}
|
||||
|
||||
void TabularFunction::reset_size(int n)
|
||||
{
|
||||
if (n != size) {
|
||||
size = n;
|
||||
delete [] xs;
|
||||
delete [] ys;
|
||||
delete [] ys1;
|
||||
delete [] ys2;
|
||||
delete [] ys3;
|
||||
delete [] ys4;
|
||||
delete [] ys5;
|
||||
delete [] ys6;
|
||||
xs = new double[n];
|
||||
ys = new double[n];
|
||||
ys1 = new double[n];
|
||||
ys2 = new double[n];
|
||||
ys3 = new double[n];
|
||||
ys4 = new double[n];
|
||||
ys5 = new double[n];
|
||||
ys6 = new double[n];
|
||||
}
|
||||
}
|
||||
|
||||
void TabularFunction::initialize()
|
||||
{
|
||||
int i;
|
||||
rdx = (xmax - xmin) / (size - 1.0);
|
||||
for (i = 0; i < size; i++) xs[i] = xmin + i * rdx;
|
||||
rdx = 1.0 / rdx;
|
||||
ys1[0] = ys[1] - ys[0];
|
||||
ys1[1] = 0.5 * (ys[2] - ys[0]);
|
||||
ys1[size - 2] = 0.5 * (ys[size - 1] - ys[size - 3]);
|
||||
ys1[size - 1] = ys[size - 1] - ys[size - 2];
|
||||
for (i = 2; i < size - 2; i++)
|
||||
ys1[i] = ((ys[i - 2] - ys[i + 2]) + 8.0 * (ys[i + 1] - ys[i - 1])) / 12.0;
|
||||
for (i = 0; i < size - 1; i++) {
|
||||
ys2[i] = 3.0 * (ys[i + 1] - ys[i]) - 2.0 * ys1[i] - ys1[i + 1];
|
||||
ys3[i] = ys1[i] + ys1[i + 1] - 2.0 * (ys[i + 1] - ys[i]);
|
||||
}
|
||||
ys2[size - 1] = 0.0;
|
||||
ys3[size - 1] = 0.0;
|
||||
for (i = 0; i < size; i++) {
|
||||
ys4[i] = ys1[i] * rdx;
|
||||
ys5[i] = 2.0 * ys2[i] * rdx;
|
||||
ys6[i] = 3.0 * ys3[i] * rdx;
|
||||
}
|
||||
}
|
||||
|
||||
#if 0
|
||||
void set_values(int n, double x1, double x2, double * values, double epsilon)
|
||||
{
|
||||
int shrink = 1;
|
||||
int ilo,ihi;
|
||||
double vlo,vhi;
|
||||
ilo = 0;
|
||||
ihi = n-1;
|
||||
for (int i = 0; i < n; i++) {
|
||||
if (fabs(values[i]) <= epsilon) {
|
||||
ilo = i;
|
||||
} else {
|
||||
break;
|
||||
}
|
||||
}
|
||||
for (int i = n-1; i >= 0; i--) {
|
||||
if (fabs(values[i]) <= epsilon) {
|
||||
ihi = i;
|
||||
} else {
|
||||
break;
|
||||
}
|
||||
}
|
||||
if (ihi < ilo) ihi = ilo;
|
||||
vlo = values[ilo];
|
||||
vhi = values[ilo];
|
||||
for (int i = ilo; i <= ihi; i++) {
|
||||
if (vlo > values[i]) vlo = values[i];
|
||||
if (vhi < values[i]) vhi = values[i];
|
||||
}
|
||||
|
||||
// shrink (remove near zero points) reduces cutoff radius, and therefore computational cost
|
||||
// do not shrink when x2 < 1.1 (angular function) or x2 > 20.0 (non-radial function)
|
||||
if (x2 < 1.1 || x2 > 20.0) {
|
||||
shrink = 0;
|
||||
}
|
||||
// do not shrink when when list is abnormally small
|
||||
if (ihi - ilo < 50) {
|
||||
shrink = 0;
|
||||
}
|
||||
// shrink if it is a constant
|
||||
if (vhi - vlo <= epsilon) {
|
||||
// shrink = 1;
|
||||
}
|
||||
|
||||
if (shrink == 0) {
|
||||
ilo = 0;
|
||||
ihi = n-1;
|
||||
}
|
||||
xmin = x1 + (x2-x1)/(n -1)*ilo;
|
||||
xmax = xmin + (x2-x1)/(n -1)*(ihi-ilo);
|
||||
xmaxsq = xmax*xmax;
|
||||
n = ihi - ilo + 1;
|
||||
resize(n);
|
||||
for (int i = ilo; i <= ihi; i++) {
|
||||
ys[i-ilo] = values[i];
|
||||
}
|
||||
initialize();
|
||||
}
|
||||
void value(double x, double &y, int ny, double &y1, int ny1)
|
||||
{
|
||||
double ps = (x - xmin) * rdx;
|
||||
int ks = ps + 0.5;
|
||||
if (ks > size-1) ks = size-1;
|
||||
if (ks < 0 ) ks = 0;
|
||||
ps = ps - ks;
|
||||
if (ny) y = ((ys3[ks]*ps + ys2[ks])*ps + ys1[ks])*ps + ys[ks];
|
||||
if (ny1) y1 = (ys6[ks]*ps + ys5[ks])*ps + ys4[ks];
|
||||
}
|
||||
void print_value()
|
||||
{
|
||||
printf("%d %f %f %f \n",size,xmin,xmax,rdx);
|
||||
printf(" \n");
|
||||
for (int i = 0; i < size; i++) {
|
||||
printf("%f %f \n",xs[i],ys[i]);
|
||||
}
|
||||
}
|
||||
|
||||
protected:
|
||||
|
||||
void resize(int n) {
|
||||
if (n != size) {
|
||||
size = n;
|
||||
delete [] xs;
|
||||
xs = new double[n];
|
||||
delete [] ys;
|
||||
ys = new double[n];
|
||||
delete [] ys1;
|
||||
ys1 = new double[n];
|
||||
delete [] ys2;
|
||||
ys2 = new double[n];
|
||||
delete [] ys3;
|
||||
ys3 = new double[n];
|
||||
delete [] ys4;
|
||||
ys4 = new double[n];
|
||||
delete [] ys5;
|
||||
ys5 = new double[n];
|
||||
delete [] ys6;
|
||||
ys6 = new double[n];
|
||||
}
|
||||
}
|
||||
void initialize() {
|
||||
int n = size;
|
||||
rdx = (xmax-xmin)/(n-1.0);
|
||||
vmax = 0.0;
|
||||
for (int i = 0; i < n; i++) {
|
||||
if (fabs(ys[i]) > vmax) vmax = fabs(ys[i]);
|
||||
}
|
||||
for (int i = 0; i < n; i++) {
|
||||
xs[i] = xmin+i*rdx;
|
||||
}
|
||||
rdx = 1.0 / rdx;
|
||||
ys1[0] = ys[1] - ys[0];
|
||||
ys1[1] = 0.5 * (ys[2] - ys[0]);
|
||||
ys1[n-2] = 0.5 * (ys[n-1] - ys[n-3]);
|
||||
ys1[n-1] = ys[n-1] - ys[n-2];
|
||||
for (int i = 2; i < n-2; i++) {
|
||||
ys1[i]=((ys[i-2]-ys[i+2])+ 8.0*(ys[i+1]-ys[i-1]))/12.0;
|
||||
}
|
||||
for (int i = 0; i < n-1; i++) {
|
||||
ys2[i]=3.0*(ys[i+1]-ys[i])-2.0*ys1[i]-ys1[i+1];
|
||||
ys3[i]=ys1[i]+ys1[i+1]-2.0*(ys[i+1]-ys[i]);
|
||||
}
|
||||
ys2[n-1]=0.0;
|
||||
ys3[n-1]=0.0;
|
||||
for (int i = 0; i < n; i++) {
|
||||
ys4[i]=ys1[i]*rdx;
|
||||
ys5[i]=2.0*ys2[i]*rdx;
|
||||
ys6[i]=3.0*ys3[i]*rdx;
|
||||
}
|
||||
}
|
||||
int size;
|
||||
double xmin,xmax,xmaxsq,rdx,vmax;
|
||||
double *ys, *ys1, *ys2, *ys3, *ys4, *ys5, *ys6;
|
||||
double *xs;
|
||||
};
|
||||
#endif
|
||||
68
src/tabular_function.h
Normal file
68
src/tabular_function.h
Normal file
@ -0,0 +1,68 @@
|
||||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
https://lammps.sandia.gov/, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifndef LMP_TABULAR_FUNCTION_H
|
||||
#define LMP_TABULAR_FUNCTION_H
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
class TabularFunction {
|
||||
public:
|
||||
TabularFunction();
|
||||
TabularFunction(int, double, double);
|
||||
virtual ~TabularFunction();
|
||||
|
||||
void set_values(int, double, double, double *);
|
||||
void set_values(int, double, double, double *, double);
|
||||
|
||||
private:
|
||||
int size;
|
||||
double xmin, xmax, xmaxsq, rdx, vmax;
|
||||
double *xs, *ys, *ys1, *ys2, *ys3, *ys4, *ys5, *ys6;
|
||||
|
||||
void set_xrange(double x1, double x2);
|
||||
void reset_size(int);
|
||||
void initialize();
|
||||
|
||||
public:
|
||||
void value(double x, double &y, int ny, double &y1, int ny1)
|
||||
{
|
||||
double ps = (x - xmin) * rdx + 1.0;
|
||||
int ks = ps;
|
||||
if (ks > size - 1) ks = size - 1;
|
||||
ps = ps - ks;
|
||||
if (ps > 1.0) ps = 1.0;
|
||||
if (ny)
|
||||
y = ((ys3[ks - 1] * ps + ys2[ks - 1]) * ps + ys1[ks - 1]) * ps +
|
||||
ys[ks - 1];
|
||||
if (ny1) y1 = (ys6[ks - 1] * ps + ys5[ks - 1]) * ps + ys4[ks - 1];
|
||||
}
|
||||
void value2(double x, double &y, int ny, double &y1, int ny1)
|
||||
{
|
||||
double ps = (x - xmin) * rdx;
|
||||
int ks = ps + 0.5;
|
||||
if (ks > size-1) ks = size-1;
|
||||
if (ks < 0 ) ks = 0;
|
||||
ps = ps - ks;
|
||||
if (ny) y = ((ys3[ks]*ps + ys2[ks])*ps + ys1[ks])*ps + ys[ks];
|
||||
if (ny1) y1 = (ys6[ks]*ps + ys5[ks])*ps + ys4[ks];
|
||||
}
|
||||
|
||||
double get_xmin() const { return xmin; }
|
||||
double get_xmax() const { return xmax; }
|
||||
double get_xmaxsq() const { return xmaxsq; }
|
||||
double get_rdx() const { return rdx; }
|
||||
double get_vmax() { return vmax; }
|
||||
};
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
#endif
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
Reference in New Issue
Block a user