(5fabfc63) · Commits · 郑智淋 / lammps

src/COLLOID/pair_colloid.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -141,7 +141,7 @@ void PairColloid::compute(int eflag, int vflag)
		K[3] = K[3]K[3];
		K[6] = K[3]*K[3];
		fR = sigma3[itype][jtype]a12[itype][jtype]c2*K[1]/K[3];
		fpair = 4.0/15.0sqrt(rsq)fRfactor_lj
		fpair = 4.0/15.0fRfactor_lj *
		(2.0(K[1]+K[2]) (K[1](5.0K[1]+22.0K[2])+5.0K[4]) *
		sigma6[itype][jtype]/K[6]-5.0) / K[0];
		if (eflag)

+4 −4

Original line number	Diff line number	Diff line
		@@ -15,7 +15,7 @@
		Contributing author: Mike Parks (SNL)
		------------------------------------------------------------------------- */

		#include "values.h"
		#include "float.h"
		#include "stdlib.h"
		#include "atom_vec_peri.h"
		#include "atom.h"
		@@ -511,7 +511,7 @@ void AtomVecPeri::create_atom(int itype, double *coord)
		vfrac[nlocal] = 1.0;
		density[nlocal] = 1.0;
		rmass[nlocal] = density[nlocal];
		s0[nlocal] = MAXDOUBLE;
		s0[nlocal] = DBL_MAX;
		x0[nlocal][0] = coord[0];
		x0[nlocal][1] = coord[1];
		x0[nlocal][2] = coord[2];
		@@ -552,7 +552,7 @@ void AtomVecPeri::data_atom(double coord, int imagetmp, char *values)
		v[nlocal][1] = 0.0;
		v[nlocal][2] = 0.0;

		s0[nlocal] = MAXDOUBLE;
		s0[nlocal] = DBL_MAX;
		x0[nlocal][0] = coord[0];
		x0[nlocal][1] = coord[1];
		x0[nlocal][2] = coord[2];
		@@ -576,7 +576,7 @@ int AtomVecPeri::data_atom_hybrid(int nlocal, char **values)
		v[nlocal][1] = 0.0;
		v[nlocal][2] = 0.0;

		s0[nlocal] = MAXDOUBLE;
		s0[nlocal] = DBL_MAX;
		x0[nlocal][0] = x[nlocal][0];
		x0[nlocal][1] = x[nlocal][1];
		x0[nlocal][2] = x[nlocal][2];

+2 −2

Original line number	Diff line number	Diff line
		@@ -16,7 +16,7 @@
		------------------------------------------------------------------------- */

		#include "math.h"
		#include "values.h"
		#include "float.h"
		#include "stdlib.h"
		#include "string.h"
		#include "pair_peri_pmb.h"
		@@ -204,7 +204,7 @@ void PairPeriPMB::compute(int eflag, int vflag)
		ztmp = x[i][2];
		itype = type[i];
		jnum = npartner[i];
		s0_new[i] = MAXDOUBLE;
		s0_new[i] = DBL_MAX;
		first = true;

		for (jj = 0; jj < jnum; jj++) {