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Merge pull request #2750 from akohlmey/update-bop

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Updated pair style bop
This commit is contained in:
Axel Kohlmeyer
2021-05-04 20:59:26 -04:00
committed by GitHub
parent 2b33bafbc9 78202ac0ec
commit 09684b776f
10 changed files with 14083 additions and 5850 deletions
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6
potentials/CdTe.bop.table
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@ -19,11 +19,9 @@
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.50000000E+00 0.00000000E+00 0.10000000E+07 0.50000000E+00 0.00000000E+00 0.10000000E+07
0.39687010E+00 0.88101950E+00 -0.27788970E+00 0.39687010E+00 0.88101950E+00 -0.27788970E+00
-0.10071280E+00 0.10000000E+01 0.10071280E+00
0.20952380E+00 0.60000000E+00 0.19047620E+00
0.39284960E-02 0.99992720E+00 -0.38556650E-02
-0.10071280E+00 0.10000000E+01 0.10071280E+00 -0.10071280E+00 0.10000000E+01 0.10071280E+00
0.20073220E+00 0.60000000E+00 0.19926780E+00 0.20073220E+00 0.60000000E+00 0.19926780E+00
0.20952380E+00 0.60000000E+00 0.19047620E+00
0.39284960E-02 0.99992720E+00 -0.38556650E-02 0.39284960E-02 0.99992720E+00 -0.38556650E-02
0.11718170E+00 0.83481160E+00 0.48006700E-01 0.11718170E+00 0.83481160E+00 0.48006700E-01
0.37236414E+06 0.37236414E+06 0.37236414E+06 0.37236414E+06 0.37236414E+06 0.37236414E+06 0.37236414E+06 0.37236414E+06 0.37236414E+06 0.37236414E+06
@ -4831,3 +4829,5 @@
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00
0.00000000E+00

9664
potentials/CdTeZn.bop.table Normal file
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File diff suppressed because it is too large Load Diff

6
potentials/GaAs.bop.table
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@ -19,11 +19,9 @@
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.50000000E+00 0.00000000E+00 0.10E-04 0.50000000E+00 0.00000000E+00 0.10E-04
9.21518535E-02 7.20160363E-01 1.87687783E-01 9.21518535E-02 7.20160363E-01 1.87687783E-01
5.37304525E-02 7.20160376E-01 2.26109172E-01
2.34227480E-01 7.65772520E-01 0.00000000E+00
-3.18730636E-02 7.49789590E-01 2.82083474E-01
5.37304525E-02 7.20160376E-01 2.26109172E-01 5.37304525E-02 7.20160376E-01 2.26109172E-01
2.56221496E-01 6.68582598E-01 7.51959058E-02 2.56221496E-01 6.68582598E-01 7.51959058E-02
2.34227480E-01 7.65772520E-01 0.00000000E+00
-3.18730636E-02 7.49789590E-01 2.82083474E-01 -3.18730636E-02 7.49789590E-01 2.82083474E-01
-2.11787351E-02 7.66726837E-01 2.54451898E-01 -2.11787351E-02 7.66726837E-01 2.54451898E-01
0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03
@ -4831,3 +4829,5 @@
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00
0.00000000E+00

8
src/.gitignore vendored
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@ -923,8 +923,6 @@
/pair_dipole_cut.h /pair_dipole_cut.h
/pair_dipole_sf.cpp /pair_dipole_sf.cpp
/pair_dipole_sf.h /pair_dipole_sf.h
/pair_dpd_mt.cpp
/pair_dpd_mt.h
/pair_dsmc.cpp /pair_dsmc.cpp
/pair_dsmc.h /pair_dsmc.h
/pair_e3b.cpp /pair_e3b.cpp
@ -1400,8 +1398,10 @@
/pair_thole.h /pair_thole.h
/pair_buck_mdf.cpp /pair_buck_mdf.cpp
/pair_buck_mdf.h /pair_buck_mdf.h
/pair_dpd_conservative.cpp /pair_dpd_ext.cpp
/pair_dpd_conservative.h /pair_dpd_ext.h
/pair_dpd_ext_tstat.cpp
/pair_dpd_ext_tstat.h
/pair_dpd_fdt.cpp /pair_dpd_fdt.cpp
/pair_dpd_fdt.h /pair_dpd_fdt.h
/pair_dpd_fdt_energy.cpp /pair_dpd_fdt_energy.cpp

6684
src/MANYBODY/pair_bop.cpp
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File diff suppressed because it is too large Load Diff

280
src/MANYBODY/pair_bop.h
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@ -17,9 +17,9 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifdef PAIR_CLASS #ifdef PAIR_CLASS
// clang-format off
PairStyle(bop,PairBOP) PairStyle(bop,PairBOP);
// clang-format on
#else #else
#ifndef LMP_PAIR_BOP_H #ifndef LMP_PAIR_BOP_H
@ -28,8 +28,10 @@ PairStyle(bop,PairBOP)
#include "pair.h" #include "pair.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class TabularFunction;
class PairBOP : public Pair { class PairBOP : public Pair {
public: public:
PairBOP(class LAMMPS *); PairBOP(class LAMMPS *);
virtual ~PairBOP(); virtual ~PairBOP();
@ -41,117 +43,50 @@ class PairBOP : public Pair {
double memory_usage(); double memory_usage();
private: private:
int maxneigh; // maximum size of neighbor list on this processor
int maxneigh3; // maximum size of neighbor list on this processor
int update_list; // check for changing maximum size of neighbor list
int maxbopn; // maximum size of bop neighbor list for allocation
int maxnall; // maximum size of bop neighbor list for allocation
int nr; // increments for the BOP pair potential
int ntheta; // increments for the angle function
int npower; // power of the angular function
int nBOt; // second BO increments
int bop_types; // number of elements in potential
int npairs; // number of element pairs
int bop_step;
int allocate_neigh;
int nb_pi,nb_sg;
int ago1;
int *BOP_index; // index for neighbor list position struct PairParameters {
int *BOP_total; // index for neighbor list position double cutB, cutBsq, cutL, cutLsq;
int *BOP_index3; // index for neighbor list position TabularFunction *betaS;
int *BOP_total3; // index for neighbor list position TabularFunction *betaP;
int *neigh_index; // index for neighbor list position TabularFunction *rep;
int *neigh_index3; // index for neighbor list position TabularFunction *cphi;
int neigh_total; // total number of neighbors stored TabularFunction *bo;
int neigh_total3; // total number of neighbors stored PairParameters();
int *cos_index; // index for neighbor cosine if not using on the fly ~PairParameters();
int *neigh_flag; // index for neighbor cosine if not using on the fly };
int *neigh_flag3; // index for neighbor cosine if not using on the fly
int cos_total; // number of cosines stored if not using on the fly
int neigh_ct; // limit for large arrays
// Parameters variables struct PairList1 {
double r, dis[3];
double betaS, dBetaS, betaP, dBetaP, rep, dRep;
PairList1(){};
};
int ncutoff,nfunc; struct PairList2 {
int a_flag; double r, dis[3];
double *pi_a,*pro_delta,*pi_delta; double rep, dRep;
double *pi_p,*pi_c,*sigma_r0,*pi_r0,*phi_r0; PairList2(){};
double *sigma_rc,*pi_rc,*phi_rc,*r1,*sigma_beta0; };
double *pi_beta0,*phi0,*sigma_n,*pi_n,*phi_m;
double *sigma_nc,*pi_nc,*phi_nc;
double *pro,*sigma_delta,*sigma_c,*sigma_a;
double *sigma_f,*sigma_k,*small3;
double small1,small2,small3g,small4,small5,small6,small7;
double which,alpha,alpha1,beta1,gamma1,alpha2,beta2,alpha3;
double beta3,rsmall,rbig,rcore;
char **words;
double cutmax; // max cutoff for all elements struct TripleList {
int otfly; // Defines whether to do on the fly double G, dG, cosAng, dCosAngi[3], dCosAngj[3], dCosAngk[3];
// calculations of angles and distances TripleList(){};
// on the fly will slow down calculations };
// but requires less memory on = 1, off=0
// Neigh variables struct B_SG {
double dAA[3];
double dBB[3];
double dCC[3];
double dDD[3];
double dEE1[3];
double dFF[3];
double dAAC[3];
double dSigB1[3];
double dSigB[3];
int temp;
int i;
int j;
};
double *rcut,*rcut3,*dr,*rdr,*dr3,*rdr3;
double *rcutsq,*rcutsq3;
double **disij,*rij;
double rcutall,rctroot;
// Triple variables
double *cosAng,***dcosAng,***dcAng;
// Double variables
double *betaS,*dBetaS,*betaP;
double *dBetaP,*repul,*dRepul;
// Sigma variables
int *itypeSigBk,nSigBk;
double sigB,sigB_0;
double sigB1;
// Pi variables
int *itypePiBk,nPiBk;
double piB,piB_0;
// Grids1 variables
double **pBetaS,**pBetaS1,**pBetaS2,**pBetaS3;
double **pBetaS4,**pBetaS5,**pBetaS6;
// Grids2 variables
double **pBetaP,**pBetaP1,**pBetaP2,**pBetaP3;
double **pBetaP4,**pBetaP5,**pBetaP6;
// Grids3 variables
double **pRepul,**pRepul1,**pRepul2,**pRepul3;
double **pRepul4,**pRepul5,**pRepul6;
double **pLong,**pLong1,**pLong2,**pLong3;
double **pLong4,**pLong5,**pLong6;
double ****gfunc,****gpara;
double ****gfunc1,****gfunc2,****gfunc3;
double ****gfunc4,****gfunc5,****gfunc6;
double dtheta,rdtheta;
// Grids4 variables
double **FsigBO,**FsigBO1,**FsigBO2,**FsigBO3;
double **FsigBO4,**FsigBO5,**FsigBO6;
double dBO,rdBO;
// End of BOP variables
double **rcmin,**rcmax,**rcmaxp;
struct B_PI { struct B_PI {
double dAA[3]; double dAA[3];
double dBB[3]; double dBB[3];
@ -160,64 +95,73 @@ class PairBOP : public Pair {
int i; int i;
int j; int j;
}; };
PairParameters *pairParameters;
TabularFunction *tripletParameters;
// Parameters variables
double small1, small2, small3g, small4, small5, small6, small7, *pi_p;
double *sigma_c, *sigma_a, *pi_c, *pi_a, *sigma_delta, *pi_delta;
double *sigma_f, *sigma_k, *small3;
double *pro_delta, *pro;
int bop_types; // number of elments in potential file
int npairs; // number of element pairs
int ntriples; // number of all triples
char **bop_elements; // names of elements in potential file
double bytes;
int otfly; // = 1 faster, more memory, = 0 slower, less memory
PairList1 *pairlist1;
PairList2 *pairlist2;
TripleList *triplelist;
B_SG *bt_sg;
B_PI *bt_pi; B_PI *bt_pi;
struct B_SG{ int *BOP_index; // index for neighbor list position
double dAA[3]; int *BOP_total; // index for neighbor list position
double dBB[3]; int *BOP_index2; // index for neighbor list position
double dCC[3]; int *BOP_total2; // index for neighbor list position
double dDD[3]; int *neigh_index; // index for neighbor list position
double dEE[3]; int *neigh_index2; // index for neighbor list position
double dEE1[3]; int atomlimit; // current size of atom based list
double dFF[3]; int neighlimit; // current size of neighbor based list
double dAAC[3]; int neighlimit2; // current size of neighbor based list
double dBBC[3]; int neineilimit; // current size of triple based list
double dCCC[3]; int sglimit; // current size of bt_sg
double dDDC[3]; int pilimit; // current size of bt_pi
double dEEC[3]; int *cos_index; // index for neighbor cosine if not using on the fly
double dFFC[3]; double cutmax;
double dGGC[3];
double dUT[3]; #if defined(LMP_BOP_WRITE_TABLES)
double dSigB1[3]; void write_tables(int);
double dSigB[3]; #endif
int temp;
int i;
int j;
};
B_SG *bt_sg;
void setPbetaS();
void setPbetaP();
void setPrepul();
void setSign();
void gneigh(); void gneigh();
double sigmaBo(int, int); void angle(double, double *, double, double *, double &, double *, double *);
double SigmaBo(int, int);
double PiBo(int, int); double PiBo(int, int);
void memory_theta_create();
void memory_theta_destroy();
void memory_theta_grow();
void read_table(char *); void read_table(char *);
void allocate(); void allocate();
void allocate_tables(); void memory_sg(int);
void create_pi(int); void memory_pi(int);
void create_sigma(int); void initial_sg(int);
void destroy_pi(); void initial_pi(int);
void destroy_sigma();
void grow_pi(int,int);
void grow_sigma(int,int);
}; };
}
} // namespace LAMMPS_NS
#endif #endif
#endif #endif
/* ERROR/WARNING messages: /* ERROR/WARNING messages:
E: Illegal ... command E: Illegal pair_style command
Self-explanatory. Check the input script syntax and compare to the Self-explanatory.
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients E: Incorrect args for pair coefficients
@ -229,34 +173,20 @@ This is a requirement to use the BOP potential.
E: Pair style BOP requires newton pair on E: Pair style BOP requires newton pair on
See the newton command. This is a restriction to use the BOP This is a restriction to use the BOP potential.
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 Use the comm_modify cutoff to set this. See the pair bop doc page for
doc page for more details. more details.
E: All pair coeffs are not set E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the Self-explanatory.
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.
E: Cannot open BOP potential file %s E: Cannot open BOP potential file %s
The specified BOP potential file cannot be opened. Check that the Self-explanatory.
path and name are correct.
E: Incorrect table format check for element types E: Incorrect table format check for element types
@ -264,6 +194,12 @@ Self-explanatory.
E: Unsupported BOP potential file format E: Unsupported BOP potential file format
Self-explanatory.
E: Pair style bop requires system dimension of at least %g
Self-explanatory.
UNDOCUMENTED UNDOCUMENTED
*/ */

279
src/tabular_function.cpp Normal file
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@ -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

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/* -*- 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

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