Merge pull request #2119 from akohlmey/more-test-files (1ca236da) · Commits · 郑智淋 / lammps

src/KSPACE/pair_lj_charmmfsw_coul_long.cpp

+8 −27

Original line number	Diff line number	Diff line
		@@ -739,37 +739,18 @@ void PairLJCharmmfswCoulLong::init_style()

		int irequest;

		if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
		int respa = 0;
		if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
		if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
		if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
		}

		if (respa == 0) irequest = neighbor->request(this,instance_me);
		else if (respa == 1) {
		irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->id = 1;
		neighbor->requests[irequest]->half = 0;
		neighbor->requests[irequest]->respainner = 1;
		irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->id = 3;
		neighbor->requests[irequest]->half = 0;
		if (respa >= 1) {
		neighbor->requests[irequest]->respaouter = 1;
		} else {
		irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->id = 1;
		neighbor->requests[irequest]->half = 0;
		neighbor->requests[irequest]->respainner = 1;
		irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->id = 2;
		neighbor->requests[irequest]->half = 0;
		neighbor->requests[irequest]->respamiddle = 1;
		irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->id = 3;
		neighbor->requests[irequest]->half = 0;
		neighbor->requests[irequest]->respaouter = 1;
		}

		} else irequest = neighbor->request(this,instance_me);
		if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;

		// require cut_lj_inner < cut_lj

src/MOLECULE/angle_cosine_periodic.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -295,5 +295,5 @@ double AngleCosinePeriodic::single(int type, int i1, int i2, int i3)
		if (c < -1.0) c = -1.0;

		c = cos(acos(c)*multiplicity[type]);
		return k[type](1.0-b[type]powsign(multiplicity[type])*c);
		return 2.0k[type](1.0-b[type]powsign(multiplicity[type])c);
		}

src/MOLECULE/bond_table.cpp

+0 −39

Original line number	Diff line number	Diff line
		@@ -639,42 +639,3 @@ void BondTable::uf_lookup(int type, double x, double &u, double &f)
		tb->deltasq6;
		}
		}

		/* ----------------------------------------------------------------------
		calculate potential u at distance x
		insure x is between bond min/max
		------------------------------------------------------------------------- */

		void BondTable::u_lookup(int type, double x, double &u)
		{
		if (!std::isfinite(x)) {
		error->one(FLERR,"Illegal bond in bond style table");
		}

		double fraction,a,b;
		char estr[128];
		const Table *tb = &tables[tabindex[type]];
		const int itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
		if (itable < 0) {
		sprintf(estr,"Bond length < table inner cutoff: "
		"type %d length %g",type,x);
		error->one(FLERR,estr);
		} else if (itable >= tablength) {
		sprintf(estr,"Bond length > table outer cutoff: "
		"type %d length %g",type,x);
		error->one(FLERR,estr);
		}

		if (tabstyle == LINEAR) {
		fraction = (x - tb->r[itable]) * tb->invdelta;
		u = tb->e[itable] + fraction*tb->de[itable];
		} else if (tabstyle == SPLINE) {
		fraction = (x - tb->r[itable]) * tb->invdelta;

		b = (x - tb->r[itable]) * tb->invdelta;
		a = 1.0 - b;
		u = a * tb->e[itable] + b * tb->e[itable+1] +
		((aaa-a)tb->e2[itable] + (bbb-b)tb->e2[itable+1]) *
		tb->deltasq6;
		}
		}

src/USER-OMP/bond_gromos_omp.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -103,7 +103,7 @@ void BondGromosOMP::eval(int nfrom, int nto, ThrData * const thr)

		fbond = -4.0 * kdr;

		if (EFLAG) ebond = kdr;
		if (EFLAG) ebond = kdr*dr;

		// apply force to each of 2 atoms

src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp

+1 −2

Original line number	Diff line number	Diff line
		@@ -125,7 +125,6 @@ void PairLJCharmmCoulCharmmImplicitOMP::eval(int iifrom, int iito, ThrData * con
		dely = ytmp - x[j].y;
		delz = ztmp - x[j].z;
		rsq = delxdelx + delydely + delz*delz;
		jtype = type[j];

		if (rsq < cut_bothsq) {
		r2inv = 1.0/rsq;
		@@ -137,7 +136,7 @@ void PairLJCharmmCoulCharmmImplicitOMP::eval(int iifrom, int iito, ThrData * con
		(cut_coulsq + 2.0rsq - 3.0cut_coul_innersq) * invdenom_coul;
		switch2 = 12.0rsq (cut_coulsq-rsq) *
		(rsq-cut_coul_innersq) * invdenom_coul;
		forcecoul *= switch1 + switch2;
		forcecoul = switch1 + 0.5switch2;
		}
		forcecoul *= factor_coul;
		} else forcecoul = 0.0;

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