(cd19c775) · Commits · 郑智淋 / lammps

src/PERI/atom_vec_peri.cpp

+610 −610

Original line number	Diff line number	Diff line
		@@ -537,8 +537,8 @@ void AtomVecPeri::data_atom(double coord, int imagetmp, char *values)
		if (type[nlocal] <= 0 \|\| type[nlocal] > atom->ntypes)
		error->one("Invalid atom type in Atoms section of data file");

		vfrac[nlocal] = atof(values[3]);
		density[nlocal] = atof(values[4]);
		vfrac[nlocal] = atof(values[2]);
		density[nlocal] = atof(values[3]);
		rmass[nlocal] = density[nlocal];

		x[nlocal][0] = coord[0];

+521 −521

Original line number	Diff line number	Diff line
		@@ -176,7 +176,7 @@ void PairPeriPMB::compute(int eflag, int vflag)
		f[j][2] -= delz*fpair;
		}

		if (eflag) evdwl = rk*dr;
		if (eflag) evdwl = 0.5rkdr;
		if (evflag) ev_tally(i,j,nlocal,newton_pair,
		evdwl,0.0,fpair,delx,dely,delz);
		}
		@@ -252,7 +252,7 @@ void PairPeriPMB::compute(int eflag, int vflag)

		// since I-J is double counted, set newton off & use 1/2 factor and I,I

		if (eflag) evdwl = rk*dr;
		if (eflag) evdwl = 0.5rkdr;
		if (evflag) ev_tally(i,i,nlocal,0,
		0.5evdwl,0.0,0.5fbond,delx,dely,delz);

		@@ -486,7 +486,7 @@ double PairPeriPMB::single(int i, int j, int itype, int jtype, double rsq,
		rk = (15.0 * kspring[itype][jtype] * vfrac[j]) *
		(dr / sqrt(cutsq[itype][jtype]));
		if (r > 0.0) fforce += -(rk/r);
		energy += rk*dr;
		energy += 0.5rkdr;
		}

		int jnum = npartner[i];
		@@ -503,7 +503,7 @@ double PairPeriPMB::single(int i, int j, int itype, int jtype, double rsq,
		rk = (kspring[itype][jtype] * vfrac[j] * vfrac_scale) *
		(dr / r0[i][jj]);
		if (r > 0.0) fforce += -(rk/r);
		energy += rk*dr;
		energy += 0.5rkdr;
		}
		}