replace implicit bool on floating point number with explicit comparison
also re-indent for consistency
This commit is contained in:
Axel Kohlmeyer
@ -231,255 +231,254 @@ void PairOxdna2Coaxstk::compute(int eflag, int vflag)
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theta1 = acos(cost1);
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theta1p = 2 * MY_PI - theta1;
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f4f6t1 = F4(theta1, a_cxst1[atype][btype], theta_cxst1_0[atype][btype], dtheta_cxst1_ast[atype][btype],
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b_cxst1[atype][btype], dtheta_cxst1_c[atype][btype]) +
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F6(theta1, AA_cxst1[atype][btype], BB_cxst1[atype][btype]);
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f4f6t1 = F4(theta1, a_cxst1[atype][btype], theta_cxst1_0[atype][btype],
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dtheta_cxst1_ast[atype][btype], b_cxst1[atype][btype],
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dtheta_cxst1_c[atype][btype]) +
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F6(theta1, AA_cxst1[atype][btype], BB_cxst1[atype][btype]);
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// early rejection criterium
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if (f4f6t1) {
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if (f4f6t1 != 0.0) {
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az[0] = nz_xtrct[a][0];
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az[1] = nz_xtrct[a][1];
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az[2] = nz_xtrct[a][2];
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bz[0] = nz_xtrct[b][0];
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bz[1] = nz_xtrct[b][1];
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bz[2] = nz_xtrct[b][2];
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az[0] = nz_xtrct[a][0];
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az[1] = nz_xtrct[a][1];
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az[2] = nz_xtrct[a][2];
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bz[0] = nz_xtrct[b][0];
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bz[1] = nz_xtrct[b][1];
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bz[2] = nz_xtrct[b][2];
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cost4 = MathExtra::dot3(az,bz);
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if (cost4 > 1.0) cost4 = 1.0;
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if (cost4 < -1.0) cost4 = -1.0;
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theta4 = acos(cost4);
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cost4 = MathExtra::dot3(az,bz);
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if (cost4 > 1.0) cost4 = 1.0;
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if (cost4 < -1.0) cost4 = -1.0;
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theta4 = acos(cost4);
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f4t4 = F4(theta4, a_cxst4[atype][btype], theta_cxst4_0[atype][btype], dtheta_cxst4_ast[atype][btype],
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b_cxst4[atype][btype], dtheta_cxst4_c[atype][btype]);
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f4t4 = F4(theta4, a_cxst4[atype][btype], theta_cxst4_0[atype][btype],
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dtheta_cxst4_ast[atype][btype], b_cxst4[atype][btype],
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dtheta_cxst4_c[atype][btype]);
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// early rejection criterium
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if (f4t4) {
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// early rejection criterium
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if (f4t4 != 0.0) {
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cost5 = MathExtra::dot3(delr_st_norm,az);
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if (cost5 > 1.0) cost5 = 1.0;
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if (cost5 < -1.0) cost5 = -1.0;
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theta5 = acos(cost5);
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theta5p = MY_PI - theta5;
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cost5 = MathExtra::dot3(delr_st_norm,az);
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if (cost5 > 1.0) cost5 = 1.0;
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if (cost5 < -1.0) cost5 = -1.0;
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theta5 = acos(cost5);
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theta5p = MY_PI - theta5;
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f4t5 = F4(theta5, a_cxst5[atype][btype], theta_cxst5_0[atype][btype], dtheta_cxst5_ast[atype][btype],
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b_cxst5[atype][btype], dtheta_cxst5_c[atype][btype]) +
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F4(theta5p, a_cxst5[atype][btype], theta_cxst5_0[atype][btype], dtheta_cxst5_ast[atype][btype],
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b_cxst5[atype][btype], dtheta_cxst5_c[atype][btype]);
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f4t5 = F4(theta5, a_cxst5[atype][btype], theta_cxst5_0[atype][btype],
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dtheta_cxst5_ast[atype][btype], b_cxst5[atype][btype],
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dtheta_cxst5_c[atype][btype]) +
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F4(theta5p, a_cxst5[atype][btype], theta_cxst5_0[atype][btype],
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dtheta_cxst5_ast[atype][btype], b_cxst5[atype][btype], dtheta_cxst5_c[atype][btype]);
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// early rejection criterium
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if (f4t5) {
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// early rejection criterium
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if (f4t5 != 0.0) {
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cost6 = MathExtra::dot3(delr_st_norm,bz);
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if (cost6 > 1.0) cost6 = 1.0;
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if (cost6 < -1.0) cost6 = -1.0;
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theta6 = acos(cost6);
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theta6p = MY_PI - theta6;
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cost6 = MathExtra::dot3(delr_st_norm,bz);
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if (cost6 > 1.0) cost6 = 1.0;
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if (cost6 < -1.0) cost6 = -1.0;
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theta6 = acos(cost6);
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theta6p = MY_PI - theta6;
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f4t6 = F4(theta6, a_cxst6[atype][btype], theta_cxst6_0[atype][btype], dtheta_cxst6_ast[atype][btype],
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b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype]) +
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F4(theta6p, a_cxst6[atype][btype], theta_cxst6_0[atype][btype], dtheta_cxst6_ast[atype][btype],
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b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype]);
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f4t6 = F4(theta6, a_cxst6[atype][btype], theta_cxst6_0[atype][btype],
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dtheta_cxst6_ast[atype][btype],
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b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype]) +
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F4(theta6p, a_cxst6[atype][btype], theta_cxst6_0[atype][btype], dtheta_cxst6_ast[atype][btype],
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b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype]);
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MathExtra::cross3(delr_ss_norm,ax,v1tmp);
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cosphi3 = MathExtra::dot3(delr_st_norm,v1tmp);
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if (cosphi3 > 1.0) cosphi3 = 1.0;
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if (cosphi3 < -1.0) cosphi3 = -1.0;
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MathExtra::cross3(delr_ss_norm,ax,v1tmp);
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cosphi3 = MathExtra::dot3(delr_st_norm,v1tmp);
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if (cosphi3 > 1.0) cosphi3 = 1.0;
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if (cosphi3 < -1.0) cosphi3 = -1.0;
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f2 = F2(r_st, k_cxst[atype][btype], cut_cxst_0[atype][btype],
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cut_cxst_lc[atype][btype], cut_cxst_hc[atype][btype], cut_cxst_lo[atype][btype], cut_cxst_hi[atype][btype],
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b_cxst_lo[atype][btype], b_cxst_hi[atype][btype], cut_cxst_c[atype][btype]);
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f2 = F2(r_st, k_cxst[atype][btype], cut_cxst_0[atype][btype],
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cut_cxst_lc[atype][btype], cut_cxst_hc[atype][btype], cut_cxst_lo[atype][btype], cut_cxst_hi[atype][btype],
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b_cxst_lo[atype][btype], b_cxst_hi[atype][btype], cut_cxst_c[atype][btype]);
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evdwl = f2 * f4f6t1 * f4t4 * f4t5 * f4t6 * factor_lj;
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evdwl = f2 * f4f6t1 * f4t4 * f4t5 * f4t6 * factor_lj;
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// early rejection criterium
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if (evdwl) {
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// early rejection criterium
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if (evdwl != 0.0) {
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df2 = DF2(r_st, k_cxst[atype][btype], cut_cxst_0[atype][btype],
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cut_cxst_lc[atype][btype], cut_cxst_hc[atype][btype], cut_cxst_lo[atype][btype], cut_cxst_hi[atype][btype],
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b_cxst_lo[atype][btype], b_cxst_hi[atype][btype]);
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df2 = DF2(r_st, k_cxst[atype][btype], cut_cxst_0[atype][btype],
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cut_cxst_lc[atype][btype], cut_cxst_hc[atype][btype], cut_cxst_lo[atype][btype],
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cut_cxst_hi[atype][btype], b_cxst_lo[atype][btype], b_cxst_hi[atype][btype]);
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rsint = 1.0/sin(theta1);
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df4f6t1 = DF4(theta1, a_cxst1[atype][btype], theta_cxst1_0[atype][btype], dtheta_cxst1_ast[atype][btype],
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b_cxst1[atype][btype], dtheta_cxst1_c[atype][btype])*rsint +
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rsint = 1.0/sin(theta1);
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df4f6t1 = DF4(theta1, a_cxst1[atype][btype], theta_cxst1_0[atype][btype],
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dtheta_cxst1_ast[atype][btype], b_cxst1[atype][btype],
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dtheta_cxst1_c[atype][btype])*rsint +
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DF6(theta1, AA_cxst1[atype][btype], BB_cxst1[atype][btype])*rsint;
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df4t4 = DF4(theta4, a_cxst4[atype][btype], theta_cxst4_0[atype][btype], dtheta_cxst4_ast[atype][btype],
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b_cxst4[atype][btype], dtheta_cxst4_c[atype][btype])/sin(theta4);
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df4t4 = DF4(theta4, a_cxst4[atype][btype], theta_cxst4_0[atype][btype],
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dtheta_cxst4_ast[atype][btype], b_cxst4[atype][btype],
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dtheta_cxst4_c[atype][btype])/sin(theta4);
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rsint = 1.0/sin(theta5);
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df4t5 = DF4(theta5, a_cxst5[atype][btype], theta_cxst5_0[atype][btype], dtheta_cxst5_ast[atype][btype],
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b_cxst5[atype][btype], dtheta_cxst5_c[atype][btype])*rsint -
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DF4(theta5p, a_cxst5[atype][btype], theta_cxst5_0[atype][btype], dtheta_cxst5_ast[atype][btype],
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b_cxst5[atype][btype], dtheta_cxst5_c[atype][btype])*rsint;
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rsint = 1.0/sin(theta5);
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df4t5 = DF4(theta5, a_cxst5[atype][btype], theta_cxst5_0[atype][btype],
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dtheta_cxst5_ast[atype][btype],
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b_cxst5[atype][btype], dtheta_cxst5_c[atype][btype])*rsint -
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DF4(theta5p, a_cxst5[atype][btype], theta_cxst5_0[atype][btype],
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dtheta_cxst5_ast[atype][btype],
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b_cxst5[atype][btype], dtheta_cxst5_c[atype][btype])*rsint;
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rsint = 1.0/sin(theta6);
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df4t6 = DF4(theta6, a_cxst6[atype][btype], theta_cxst6_0[atype][btype], dtheta_cxst6_ast[atype][btype],
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b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype])*rsint -
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DF4(theta6p, a_cxst6[atype][btype], theta_cxst6_0[atype][btype], dtheta_cxst6_ast[atype][btype],
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b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype])*rsint;
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rsint = 1.0/sin(theta6);
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df4t6 = DF4(theta6, a_cxst6[atype][btype], theta_cxst6_0[atype][btype],
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dtheta_cxst6_ast[atype][btype],
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b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype])*rsint -
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DF4(theta6p, a_cxst6[atype][btype], theta_cxst6_0[atype][btype],
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dtheta_cxst6_ast[atype][btype],
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b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype])*rsint;
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// force, torque and virial contribution for forces between stacking sites
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// force, torque and virial contribution for forces between stacking sites
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delf[0] = 0.0;
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delf[1] = 0.0;
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delf[2] = 0.0;
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delf[0] = 0.0;
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delf[1] = 0.0;
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delf[2] = 0.0;
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delta[0] = 0.0;
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delta[1] = 0.0;
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delta[2] = 0.0;
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delta[0] = 0.0;
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delta[1] = 0.0;
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delta[2] = 0.0;
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deltb[0] = 0.0;
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deltb[1] = 0.0;
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deltb[2] = 0.0;
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deltb[0] = 0.0;
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deltb[1] = 0.0;
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deltb[2] = 0.0;
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// radial force
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finc = -df2 * f4f6t1 * f4t4 * f4t5 * f4t6 * rinv_st * factor_lj;
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// radial force
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finc = -df2 * f4f6t1 * f4t4 * f4t5 * f4t6 * rinv_st * factor_lj;
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delf[0] += delr_st[0] * finc;
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delf[1] += delr_st[1] * finc;
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delf[2] += delr_st[2] * finc;
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delf[0] += delr_st[0] * finc;
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delf[1] += delr_st[1] * finc;
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delf[2] += delr_st[2] * finc;
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// theta5 force
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if (theta5 && theta5p) {
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// theta5 force
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if ((theta5 != 0.0) && (theta5p != 0.0)) {
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finc = -f2 * f4f6t1 * f4t4 * df4t5 * f4t6 * rinv_st * factor_lj;
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finc = -f2 * f4f6t1 * f4t4 * df4t5 * f4t6 * rinv_st * factor_lj;
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delf[0] += (delr_st_norm[0]*cost5 - az[0]) * finc;
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delf[1] += (delr_st_norm[1]*cost5 - az[1]) * finc;
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delf[2] += (delr_st_norm[2]*cost5 - az[2]) * finc;
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delf[0] += (delr_st_norm[0]*cost5 - az[0]) * finc;
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delf[1] += (delr_st_norm[1]*cost5 - az[1]) * finc;
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delf[2] += (delr_st_norm[2]*cost5 - az[2]) * finc;
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}
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}
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// theta6 force
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if ((theta6 != 0.0) && (theta6p != 0.0)) {
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// theta6 force
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if (theta6 && theta6p) {
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finc = -f2 * f4f6t1* f4t4 * f4t5 * df4t6 * rinv_st * factor_lj;
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finc = -f2 * f4f6t1* f4t4 * f4t5 * df4t6 * rinv_st * factor_lj;
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delf[0] += (delr_st_norm[0]*cost6 - bz[0]) * finc;
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delf[1] += (delr_st_norm[1]*cost6 - bz[1]) * finc;
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delf[2] += (delr_st_norm[2]*cost6 - bz[2]) * finc;
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}
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delf[0] += (delr_st_norm[0]*cost6 - bz[0]) * finc;
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delf[1] += (delr_st_norm[1]*cost6 - bz[1]) * finc;
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delf[2] += (delr_st_norm[2]*cost6 - bz[2]) * finc;
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// increment forces and torques
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}
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f[a][0] += delf[0];
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f[a][1] += delf[1];
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f[a][2] += delf[2];
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// increment forces and torques
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MathExtra::cross3(ra_cst,delf,delta);
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f[a][0] += delf[0];
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f[a][1] += delf[1];
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f[a][2] += delf[2];
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torque[a][0] += delta[0];
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torque[a][1] += delta[1];
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torque[a][2] += delta[2];
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MathExtra::cross3(ra_cst,delf,delta);
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if (newton_pair || b < nlocal) {
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torque[a][0] += delta[0];
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torque[a][1] += delta[1];
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torque[a][2] += delta[2];
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f[b][0] -= delf[0];
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f[b][1] -= delf[1];
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f[b][2] -= delf[2];
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if (newton_pair || b < nlocal) {
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MathExtra::cross3(rb_cst,delf,deltb);
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f[b][0] -= delf[0];
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f[b][1] -= delf[1];
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f[b][2] -= delf[2];
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torque[b][0] -= deltb[0];
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torque[b][1] -= deltb[1];
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torque[b][2] -= deltb[2];
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}
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MathExtra::cross3(rb_cst,delf,deltb);
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// increment energy and virial
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// NOTE: The virial is calculated on the 'molecular' basis.
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// (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986))
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torque[b][0] -= deltb[0];
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torque[b][1] -= deltb[1];
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torque[b][2] -= deltb[2];
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if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0,delf[0],delf[1],delf[2],
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x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
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}
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// pure torques not expressible as r x f
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// increment energy and virial
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// NOTE: The virial is calculated on the 'molecular' basis.
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// (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986))
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delta[0] = 0.0;
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delta[1] = 0.0;
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delta[2] = 0.0;
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deltb[0] = 0.0;
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deltb[1] = 0.0;
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deltb[2] = 0.0;
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if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0,
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delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
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// theta1 torque
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if ((theta1 != 0.0) && (theta1p != 0.0)) {
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// pure torques not expressible as r x f
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tpair = -f2 * df4f6t1 * f4t4 * f4t5 * f4t6 * factor_lj;
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MathExtra::cross3(ax,bx,t1dir);
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delta[0] = 0.0;
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delta[1] = 0.0;
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delta[2] = 0.0;
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deltb[0] = 0.0;
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deltb[1] = 0.0;
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deltb[2] = 0.0;
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delta[0] += t1dir[0]*tpair;
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delta[1] += t1dir[1]*tpair;
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delta[2] += t1dir[2]*tpair;
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// theta1 torque
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if (theta1 && theta1p) {
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deltb[0] += t1dir[0]*tpair;
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deltb[1] += t1dir[1]*tpair;
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deltb[2] += t1dir[2]*tpair;
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}
|
||||
|
||||
tpair = -f2 * df4f6t1 * f4t4 * f4t5 * f4t6 * factor_lj;
|
||||
MathExtra::cross3(ax,bx,t1dir);
|
||||
// theta4 torque
|
||||
if (theta4 != 0.0) {
|
||||
|
||||
delta[0] += t1dir[0]*tpair;
|
||||
delta[1] += t1dir[1]*tpair;
|
||||
delta[2] += t1dir[2]*tpair;
|
||||
tpair = -f2 * f4f6t1 * df4t4 * f4t5 * f4t6 * factor_lj;
|
||||
MathExtra::cross3(bz,az,t4dir);
|
||||
|
||||
deltb[0] += t1dir[0]*tpair;
|
||||
deltb[1] += t1dir[1]*tpair;
|
||||
deltb[2] += t1dir[2]*tpair;
|
||||
delta[0] += t4dir[0]*tpair;
|
||||
delta[1] += t4dir[1]*tpair;
|
||||
delta[2] += t4dir[2]*tpair;
|
||||
|
||||
}
|
||||
deltb[0] += t4dir[0]*tpair;
|
||||
deltb[1] += t4dir[1]*tpair;
|
||||
deltb[2] += t4dir[2]*tpair;
|
||||
}
|
||||
|
||||
// theta4 torque
|
||||
if (theta4) {
|
||||
// theta5 torque
|
||||
if ((theta5 != 0) && (theta5p != 0.0)) {
|
||||
|
||||
tpair = -f2 * f4f6t1 * df4t4 * f4t5 * f4t6 * factor_lj;
|
||||
MathExtra::cross3(bz,az,t4dir);
|
||||
tpair = -f2 * f4f6t1 * f4t4 * df4t5 * f4t6 * factor_lj;
|
||||
MathExtra::cross3(delr_st_norm,az,t5dir);
|
||||
|
||||
delta[0] += t4dir[0]*tpair;
|
||||
delta[1] += t4dir[1]*tpair;
|
||||
delta[2] += t4dir[2]*tpair;
|
||||
delta[0] += t5dir[0] * tpair;
|
||||
delta[1] += t5dir[1] * tpair;
|
||||
delta[2] += t5dir[2] * tpair;
|
||||
}
|
||||
|
||||
deltb[0] += t4dir[0]*tpair;
|
||||
deltb[1] += t4dir[1]*tpair;
|
||||
deltb[2] += t4dir[2]*tpair;
|
||||
// theta6 torque
|
||||
if ((theta6 != 0) && (theta6p != 0.0)) {
|
||||
|
||||
}
|
||||
tpair = -f2 * f4f6t1 * f4t4 * f4t5 * df4t6 * factor_lj;
|
||||
MathExtra::cross3(delr_st_norm,bz,t6dir);
|
||||
|
||||
// theta5 torque
|
||||
if (theta5 && theta5p) {
|
||||
deltb[0] -= t6dir[0] * tpair;
|
||||
deltb[1] -= t6dir[1] * tpair;
|
||||
deltb[2] -= t6dir[2] * tpair;
|
||||
}
|
||||
|
||||
tpair = -f2 * f4f6t1 * f4t4 * df4t5 * f4t6 * factor_lj;
|
||||
MathExtra::cross3(delr_st_norm,az,t5dir);
|
||||
// increment torques
|
||||
|
||||
delta[0] += t5dir[0] * tpair;
|
||||
delta[1] += t5dir[1] * tpair;
|
||||
delta[2] += t5dir[2] * tpair;
|
||||
torque[a][0] += delta[0];
|
||||
torque[a][1] += delta[1];
|
||||
torque[a][2] += delta[2];
|
||||
|
||||
}
|
||||
if (newton_pair || b < nlocal) {
|
||||
|
||||
// theta6 torque
|
||||
if (theta6 && theta6p) {
|
||||
|
||||
tpair = -f2 * f4f6t1 * f4t4 * f4t5 * df4t6 * factor_lj;
|
||||
MathExtra::cross3(delr_st_norm,bz,t6dir);
|
||||
|
||||
deltb[0] -= t6dir[0] * tpair;
|
||||
deltb[1] -= t6dir[1] * tpair;
|
||||
deltb[2] -= t6dir[2] * tpair;
|
||||
|
||||
}
|
||||
|
||||
// increment torques
|
||||
|
||||
torque[a][0] += delta[0];
|
||||
torque[a][1] += delta[1];
|
||||
torque[a][2] += delta[2];
|
||||
|
||||
if (newton_pair || b < nlocal) {
|
||||
|
||||
torque[b][0] -= deltb[0];
|
||||
torque[b][1] -= deltb[1];
|
||||
torque[b][2] -= deltb[2];
|
||||
|
||||
}
|
||||
|
||||
}
|
||||
}
|
||||
}
|
||||
torque[b][0] -= deltb[0];
|
||||
torque[b][1] -= deltb[1];
|
||||
torque[b][2] -= deltb[2];
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}// end early rejection criteria
|
||||
|
||||
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
Reference in New Issue
Block a user