Fixed issue with not setting i-j, j-i coefficients correctly (e195d6fa) · Commits · 郑智淋 / lammps

src/GRANULAR/pair_granular.cpp

+14 −14

Original line number	Diff line number	Diff line
		@@ -1571,22 +1571,22 @@ void PairGranular::coeff(int narg, char **arg)

		for (int i = ilo; i <= ihi; i++) {
		for (int j = MAX(jlo,i); j <= jhi; j++) {
		normal_coeffs[i][j][0] = normal_coeffs_local[0];
		normal_coeffs[i][j][1] = damp;
		normal_coeffs[i][j][0] = normal_coeffs[j][i][0] = normal_coeffs_local[0];
		normal_coeffs[i][j][1] = normal_coeffs[j][i][1] = damp;
		if (normal != HERTZ && normal != HOOKE) normal_coeffs[i][j][2] = normal_coeffs_local[2];
		if ((normal == JKR) \|\| (normal == DMT))
		normal_coeffs[i][j][3] = normal_coeffs_local[3];
		normal_coeffs[i][j][3] = normal_coeffs[j][i][3] = normal_coeffs_local[3];

		for (int k = 0; k < 3; k++)
		tangential_coeffs[i][j][k] = tangential_coeffs_local[k];
		tangential_coeffs[i][j][k] = tangential_coeffs[j][i][k] = tangential_coeffs_local[k];

		if (roll != ROLL_NONE)
		for (int k = 0; k < 3; k++)
		roll_coeffs[i][j][k] = roll_coeffs_local[k];
		roll_coeffs[i][j][k] = roll_coeffs[j][i][k] = roll_coeffs_local[k];

		if (twist != TWIST_NONE && twist != TWIST_MARSHALL)
		for (int k = 0; k < 3; k++)
		twist_coeffs[i][j][k] = twist_coeffs_local[k];
		twist_coeffs[i][j][k] = twist_coeffs[j][i][k] = twist_coeffs_local[k];

		setflag[i][j] = 1;
		count++;
		@@ -1746,31 +1746,31 @@ double PairGranular::init_one(int i, int j)
		if (setflag[i][j] == 0) {

		if (normal != HOOKE && normal != HERTZ){
		normal_coeffs[i][j][0] = mix_stiffnessE(normal_coeffs[i][i][0], normal_coeffs[j][j][0],
		normal_coeffs[i][j][0] = normal_coeffs[j][i][0] = mix_stiffnessE(normal_coeffs[i][i][0], normal_coeffs[j][j][0],
		normal_coeffs[i][i][2], normal_coeffs[j][j][2]);
		normal_coeffs[i][j][2] = mix_stiffnessG(normal_coeffs[i][i][0], normal_coeffs[j][j][0],
		normal_coeffs[i][j][2] = normal_coeffs[j][i][2] = mix_stiffnessG(normal_coeffs[i][i][0], normal_coeffs[j][j][0],
		normal_coeffs[i][i][2], normal_coeffs[j][j][2]);
		}
		else{
		normal_coeffs[i][j][0] = mix_geom(normal_coeffs[i][i][0], normal_coeffs[j][j][0]);
		normal_coeffs[i][j][0] = normal_coeffs[j][i][0] = mix_geom(normal_coeffs[i][i][0], normal_coeffs[j][j][0]);
		}

		normal_coeffs[i][j][1] = mix_geom(normal_coeffs[i][i][1], normal_coeffs[j][j][1]);
		normal_coeffs[i][j][1] = normal_coeffs[j][i][1] = mix_geom(normal_coeffs[i][i][1], normal_coeffs[j][j][1]);
		if ((normal == JKR) \|\| (normal == DMT))
		normal_coeffs[i][j][3] = mix_geom(normal_coeffs[i][i][3], normal_coeffs[j][j][3]);
		normal_coeffs[i][j][3] = normal_coeffs[j][i][3] = mix_geom(normal_coeffs[i][i][3], normal_coeffs[j][j][3]);

		for (int k = 0; k < 3; k++)
		tangential_coeffs[i][j][k] = mix_geom(tangential_coeffs[i][i][k], tangential_coeffs[j][j][k]);
		tangential_coeffs[i][j][k] = tangential_coeffs[j][i][k] = mix_geom(tangential_coeffs[i][i][k], tangential_coeffs[j][j][k]);


		if (roll != ROLL_NONE){
		for (int k = 0; k < 3; k++)
		roll_coeffs[i][j][k] = mix_geom(roll_coeffs[i][i][k], roll_coeffs[j][j][k]);
		roll_coeffs[i][j][k] = roll_coeffs[j][i][k] = mix_geom(roll_coeffs[i][i][k], roll_coeffs[j][j][k]);
		}

		if (twist != TWIST_NONE && twist != TWIST_MARSHALL){
		for (int k = 0; k < 3; k++)
		twist_coeffs[i][j][k] = mix_geom(twist_coeffs[i][i][k], twist_coeffs[j][j][k]);
		twist_coeffs[i][j][k] = twist_coeffs[j][i][k] = mix_geom(twist_coeffs[i][i][k], twist_coeffs[j][j][k]);
		}
		}

src/GRANULAR/pair_granular_multi.cpp

+19 −19

Original line number	Diff line number	Diff line
		@@ -841,28 +841,28 @@ void PairGranularMulti::coeff(int narg, char **arg)

		for (int i = ilo; i <= ihi; i++) {
		for (int j = MAX(jlo,i); j <= jhi; j++) {
		normal[i][j] = normal_local;
		normal_coeffs[i][j][0] = normal_coeffs_local[0];
		normal_coeffs[i][j][1] = damp;
		normal[i][j] = normal[j][i] = normal_local;
		normal_coeffs[i][j][0] = normal_coeffs[j][i][0] = normal_coeffs_local[0];
		normal_coeffs[i][j][1] = normal_coeffs[j][i][1] = damp;
		if (normal_local != HERTZ && normal_local != HOOKE) normal_coeffs[i][j][2] = normal_coeffs_local[2];
		if ((normal_local == JKR) \|\| (normal_local == DMT))
		normal_coeffs[i][j][3] = normal_coeffs_local[3];
		normal_coeffs[i][j][3] = normal_coeffs[j][i][3] = normal_coeffs_local[3];

		damping[i][j] = damping_local;
		damping[i][j] = damping[j][i] = damping_local;

		tangential[i][j] = tangential_local;
		tangential[i][j] = tangential[j][i] = tangential_local;
		for (int k = 0; k < 3; k++)
		tangential_coeffs[i][j][k] = tangential_coeffs_local[k];
		tangential_coeffs[i][j][k] = tangential_coeffs[j][i][k] = tangential_coeffs_local[k];

		roll[i][j] = roll_local;
		roll[i][j] = roll[j][i] = roll_local;
		if (roll_local != ROLL_NONE)
		for (int k = 0; k < 3; k++)
		roll_coeffs[i][j][k] = roll_coeffs_local[k];
		roll_coeffs[i][j][k] = roll_coeffs[j][i][k] = roll_coeffs_local[k];

		twist[i][j] = twist_local;
		twist[i][j] = twist[j][i] = twist_local;
		if (twist_local != TWIST_NONE && twist_local != TWIST_MARSHALL)
		for (int k = 0; k < 3; k++)
		twist_coeffs[i][j][k] = twist_coeffs_local[k];
		twist_coeffs[i][j][k] = twist_coeffs[j][i][k] = twist_coeffs_local[k];

		setflag[i][j] = 1;
		count++;
		@@ -1033,31 +1033,31 @@ double PairGranularMulti::init_one(int i, int j)
		}

		if (normal[i][j] != HOOKE && normal[i][j] != HERTZ){
		normal_coeffs[i][j][0] = mix_stiffnessE(normal_coeffs[i][i][0], normal_coeffs[j][j][0],
		normal_coeffs[i][j][0] = normal_coeffs[j][i][0] = mix_stiffnessE(normal_coeffs[i][i][0], normal_coeffs[j][j][0],
		normal_coeffs[i][i][2], normal_coeffs[j][j][2]);
		normal_coeffs[i][j][2] = mix_stiffnessG(normal_coeffs[i][i][0], normal_coeffs[j][j][0],
		normal_coeffs[i][j][2] = normal_coeffs[j][i][2] = mix_stiffnessG(normal_coeffs[i][i][0], normal_coeffs[j][j][0],
		normal_coeffs[i][i][2], normal_coeffs[j][j][2]);
		}
		else{
		normal_coeffs[i][j][0] = mix_geom(normal_coeffs[i][i][0], normal_coeffs[j][j][0]);
		normal_coeffs[i][j][0] = normal_coeffs[j][i][0] = mix_geom(normal_coeffs[i][i][0], normal_coeffs[j][j][0]);
		}

		normal_coeffs[i][j][1] = mix_geom(normal_coeffs[i][i][1], normal_coeffs[j][j][1]);
		normal_coeffs[i][j][1] = normal_coeffs[j][i][1] = mix_geom(normal_coeffs[i][i][1], normal_coeffs[j][j][1]);
		if ((normal[i][i] == JKR) \|\| (normal[i][i] == DMT))
		normal_coeffs[i][j][3] = mix_geom(normal_coeffs[i][i][3], normal_coeffs[j][j][3]);
		normal_coeffs[i][j][3] = normal_coeffs[j][i][3] = mix_geom(normal_coeffs[i][i][3], normal_coeffs[j][j][3]);

		for (int k = 0; k < 3; k++)
		tangential_coeffs[i][j][k] = mix_geom(tangential_coeffs[i][i][k], tangential_coeffs[j][j][k]);
		tangential_coeffs[i][j][k] = normal_coeffs[j][i][k] = mix_geom(tangential_coeffs[i][i][k], tangential_coeffs[j][j][k]);


		if (roll[i][i] != ROLL_NONE){
		for (int k = 0; k < 3; k++)
		roll_coeffs[i][j][k] = mix_geom(roll_coeffs[i][i][k], roll_coeffs[j][j][k]);
		roll_coeffs[i][j][k] = roll_coeffs[j][i][k] = mix_geom(roll_coeffs[i][i][k], roll_coeffs[j][j][k]);
		}

		if (twist[i][i] != TWIST_NONE && twist[i][i] != TWIST_MARSHALL){
		for (int k = 0; k < 3; k++)
		twist_coeffs[i][j][k] = mix_geom(twist_coeffs[i][i][k], twist_coeffs[j][j][k]);
		twist_coeffs[i][j][k] = twist_coeffs[j][i][k] = mix_geom(twist_coeffs[i][i][k], twist_coeffs[j][j][k]);
		}
		}

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