enable and correct write_data output for dihedral style spherical (e87e215b) · Commits · 郑智淋 / lammps

src/USER-MISC/dihedral_spherical.cpp

+8 −5

Original line number	Diff line number	Diff line
		@@ -41,7 +41,9 @@ using namespace MathExtra;

		/* ---------------------------------------------------------------------- */

		DihedralSpherical::DihedralSpherical(LAMMPS *lmp) : Dihedral(lmp) {}
		DihedralSpherical::DihedralSpherical(LAMMPS *lmp) : Dihedral(lmp) {
		writedata = 1;
		}

		/* ---------------------------------------------------------------------- */

		@@ -817,10 +819,11 @@ void DihedralSpherical::write_data(FILE *fp)
		for (int i = 1; i <= atom->ndihedraltypes; i++) {
		fprintf(fp,"%d %d ", i , nterms[i]);
		for (int j = 0; j < nterms[i]; j++) {
		fprintf(fp, "%g %g %g %g %g %g %g %g %g ",
		phi_mult[i][j], phi_shift[i][j], phi_offset[i][j],
		theta1_mult[i][j], theta1_shift[i][j], theta1_offset[i][j],
		theta2_mult[i][j], theta2_shift[i][j], theta2_offset[i][j]);
		fprintf(fp, "%g %g %g %g %g %g %g %g %g %g ", Ccoeff[i][j],
		phi_mult[i][j], phi_shift[i][j]*180.0/MY_PI, phi_offset[i][j],
		theta1_mult[i][j], theta1_shift[i][j]*180.0/MY_PI,
		theta1_offset[i][j], theta2_mult[i][j],
		theta2_shift[i][j]*180.0/MY_PI, theta2_offset[i][j]);
		}
		fprintf(fp,"\n");
		}