remove tabs and trailing whitespace, adjust source format to closer match LAMMPS style (a74c3b91) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_mesocnt.cpp

+226 −231

Original line number	Diff line number	Diff line
		@@ -160,8 +160,7 @@ void PairMesoCNT::compute(int eflag, int vflag)
		if (endflag == 1) {
		endindex = chain[j][0];
		qe = x[endindex];
		}
		else if (endflag == 2) {
		} else if (endflag == 2) {
		endindex = chain[j][clen-1];
		qe = x[endindex];
		}
		@@ -248,19 +247,17 @@ void PairMesoCNT::compute(int eflag, int vflag)
		geometry(r1,r2,p1,p2,NULL,p,m,param,basis);
		if (param[0] > cutoff) continue;
		finf(param,evdwl,flocal);
		}

		// semi-infinite CNT case with end at start of chain

		else if (endflag == 1) {
		} else if (endflag == 1) {
		geometry(r1,r2,p1,p2,qe,p,m,param,basis);
		if (param[0] > cutoff) continue;
		fsemi(param,evdwl,fend,flocal);
		}

		// semi-infinite CNT case with end at end of chain

		else {
		} else {
		geometry(r1,r2,p2,p1,qe,p,m,param,basis);
		if (param[0] > cutoff) continue;
		fsemi(param,evdwl,fend,flocal);
		@@ -292,8 +289,7 @@ void PairMesoCNT::compute(int eflag, int vflag)
		if (endflag == 2) {
		add3(ftotal,ftorque,fglobal[3]);
		sub3(ftotal,ftorque,fglobal[2]);
		}
		else {
		} else {
		add3(ftotal,ftorque,fglobal[2]);
		sub3(ftotal,ftorque,fglobal[3]);
		}
		@@ -466,6 +462,7 @@ void PairMesoCNT::coeff(int narg, char **arg)
		else if (strcmp(update->unit_style,"electron") == 0) eunit = 3.674932248e-2;
		else if (strcmp(update->unit_style,"micro") == 0) eunit = 1.6021765e-4;
		else if (strcmp(update->unit_style,"nano") == 0) eunit = 1.6021765e2;
		else error->all(FLERR,"Pair style mesocnt does not recognize this units style");
		funit = eunit * ang_inv;

		// potential variables
		@@ -624,13 +621,15 @@ void PairMesoCNT::neigh_common(int i1, int i2, int &numred, int *redlist)
		int numneigh1,numneigh2;
		int neighlist1,neighlist2;

		if (i1 > nlocal-1) numneigh1 = 0;
		else {
		if (i1 > nlocal-1) {
		numneigh1 = 0;
		} else {
		neighlist1 = firstneigh[i1];
		numneigh1 = numneigh[i1];
		}
		if (i2 > nlocal-1) numneigh2 = 0;
		else {
		if (i2 > nlocal-1) {
		numneigh2 = 0;
		} else {
		neighlist2 = firstneigh[i2];
		numneigh2 = numneigh[i2];
		}
		@@ -705,13 +704,15 @@ void PairMesoCNT::chain_split(int *redlist, int numred,
		tagint tagstart = tag[cstart];
		tagint tagend = tag[cend];
		end[j] = 0;
		if (tagstart == 1) end[j] = 1;
		else {
		if (tagstart == 1) {
		end[j] = 1;
		} else {
		int idprev = atom->map(tagstart-1);
		if (mol[cstart] != mol[idprev]) end[j] = 1;
		}
		if (tagend == atom->natoms) end[j] = 2;
		else {
		if (tagend == atom->natoms) {
		end[j] = 2;
		} else {
		int idnext = atom->map(tagend+1);
		if (mol[cend] != mol[idnext]) end[j] = 2;
		}
		@@ -847,8 +848,9 @@ void PairMesoCNT::read_data(FILE fp, double data,
		}
		if (i > 0) xtemp = x;
		if (2 != sscanf(line,"%lg %lg",&x,&data[i])) cerror++;
		if (i == 0) xstart = x;
		else {
		if (i == 0) {
		xstart = x;
		} else {
		dxtemp = x - xtemp;
		if (i == 1) dx = dxtemp;
		if (fabs(dxtemp - dx)/dx > SMALL) serror++;
		@@ -914,8 +916,9 @@ void PairMesoCNT::read_data(FILE fp, double *data,
		if (fabs(dytemp - dy)/dy > SMALL) syerror++;
		}
		}
		if (i == 0) xstart = x;
		else {
		if (i == 0) {
		xstart = x;
		} else {
		dxtemp = x - xtemp;
		if (i == 1) dx = dxtemp;
		if (fabs(dxtemp - dx)/dx > SMALL) sxerror++;
		@@ -1217,11 +1220,12 @@ double PairMesoCNT::spline(double x, double xstart, double dx,

		// linear extrapolation

		if (i < 1) return coeff[1][0] + coeff[1][1]*(x - xstart);
		if (i < 1) {
		return coeff[1][0] + coeff[1][1]*(x - xstart);

		// constant extrapolation

		else if (i > coeff_size-1) {
		} else if (i > coeff_size-1) {
		i = coeff_size - 1;
		x = xstart + (coeff_size-1)*dx;
		}
		@@ -1246,11 +1250,12 @@ double PairMesoCNT::dspline(double x, double xstart, double dx,

		// constant extrapolation

		if (i < 1) return coeff[1][1];
		if (i < 1) {
		return coeff[1][1];

		// constant extrapolation

		else if (i > coeff_size-1) {
		} else if (i > coeff_size-1) {
		i = coeff_size - 1;
		x = xstart + (coeff_size-1)*dx;
		}
		@@ -1280,8 +1285,7 @@ double PairMesoCNT::spline(double x, double y,
		if (i < 1) {
		i = 1;
		x = xstart;
		}
		else if (i > coeff_size-1) {
		} else if (i > coeff_size-1) {
		i = coeff_size - 1;
		x = xstart + (coeff_size-1)*dx;
		}
		@@ -1289,8 +1293,7 @@ double PairMesoCNT::spline(double x, double y,
		if (j < 1) {
		j = 1;
		y = ystart;
		}
		else if (j > coeff_size-1) {
		} else if (j > coeff_size-1) {
		j = coeff_size - 1;
		y = ystart + (coeff_size-1)*dy;
		}
		@@ -1339,8 +1342,7 @@ double PairMesoCNT::dxspline(double x, double y,
		if (i < 1) {
		i = 1;
		x = xstart;
		}
		else if (i > coeff_size-1) {
		} else if (i > coeff_size-1) {
		i = coeff_size - 1;
		x = xstart + (coeff_size-1)*dx;
		}
		@@ -1348,8 +1350,7 @@ double PairMesoCNT::dxspline(double x, double y,
		if (j < 1) {
		j = 1;
		y = ystart;
		}
		else if (j > coeff_size-1) {
		} else if (j > coeff_size-1) {
		j = coeff_size - 1;
		y = ystart + (coeff_size-1)*dy;
		}
		@@ -1398,8 +1399,7 @@ double PairMesoCNT::dyspline(double x, double y,
		if (i < 1) {
		i = 1;
		x = xstart;
		}
		else if (i > coeff_size-1) {
		} else if (i > coeff_size-1) {
		i = coeff_size - 1;
		x = xstart + (coeff_size-1)*dx;
		}
		@@ -1407,8 +1407,7 @@ double PairMesoCNT::dyspline(double x, double y,
		if (j < 1) {
		j = 1;
		y = ystart;
		}
		else if (j > coeff_size-1) {
		} else if (j > coeff_size-1) {
		j = coeff_size - 1;
		y = ystart + (coeff_size-1)*dy;
		}
		@@ -1478,8 +1477,7 @@ void PairMesoCNT::geometry(const double r1, const double r2,
		if (qe) {
		sub3(p,qe,delpqe);
		rhoe = dot3(delpqe,m);
		}
		else rhoe = 0;
		} else rhoe = 0;

		// parallel case

		@@ -1487,11 +1485,10 @@ void PairMesoCNT::geometry(const double r1, const double r2,
		taur = dot3(delr,l) - rhoe*psi;
		taup = -rhoe;
		etae = 0;
		}

		// non-parallel case

		else {
		} else {
		double frac = 1.0 / denom;
		sub3(l,psim,dell_psim);
		sub3(psil,m,delpsil_m);
		@@ -1512,8 +1509,7 @@ void PairMesoCNT::geometry(const double r1, const double r2,
		cross3(ez,ex,ey);

		double alpha;
		if (dot3(m,ey) < 0) alpha = acos(psi);
		else alpha = MY_2PI - acos(psi);
		alpha = (dot3(m,ey) < 0) ? acos(psi) : MY_2PI - acos(psi);

		sub3(r1,rbar,delr1);
		sub3(r2,rbar,delr2);
		@@ -1567,8 +1563,7 @@ void PairMesoCNT::weight(const double r1, const double r2,
		zero3(dr2_w);
		zero3(dp1_w);
		zero3(dp2_w);
		}
		else {
		} else {
		factor = ds(arg) * frac;

		sub3(r,p,dr_rho);
		@@ -1618,11 +1613,10 @@ void PairMesoCNT::finf(const double param, double &evdwl, double *f)
		f[0][2] = ubar * funit;
		f[1][2] = -f[0][2];
		evdwl = ubar * delxi * eunit;
		}

		// non-parallel case

		else {
		} else {
		double sin_alpha_inv = 1.0 / sin_alpha;
		double sin_alphasq_inv = sin_alpha_inv * sin_alpha_inv;
		double cos_alpha = cos(alpha);
		@@ -1696,6 +1690,7 @@ void PairMesoCNT::finf(const double param, double &evdwl, double *f)
		phi1 *= -1;
		dh_phi1 *= -1;
		}

		if (zeta2 < 0) {
		phi2 *= -1;
		dh_phi2 *= -1;

src/USER-MISC/pair_mesocnt.h

+12 −12

File changed.

Contains only whitespace changes.

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