added an image flag update a la domain->image_flip() to FixNHUef::pre_exchange() (eaf3d1ea) · Commits · 郑智淋 / lammps

src/USER-UEF/fix_nh_uef.cpp

+18 −2

Original line number	Diff line number	Diff line
		@@ -536,10 +536,26 @@ void FixNHUef::pre_exchange()
		rotate_x(rot);
		rotate_f(rot);

		// put all atoms in the new box
		double **x = atom->x;
		// this is a generalization of what is done in domain->image_flip(...)
		int ri[3][3];
		uefbox->get_inverse_cob(ri);
		imageint *image = atom->image;
		int nlocal = atom->nlocal;
		for (int i=0; i<nlocal; i++) {
		int iold[3],inew[3];
		iold[0] = (image[i] & IMGMASK) - IMGMAX;
		iold[1] = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
		iold[2] = (image[i] >> IMG2BITS) - IMGMAX;
		inew[0] = ri[0][0]iold[0] + ri[0][1]iold[1] + ri[0][2]*iold[2];
		inew[1] = ri[1][0]iold[0] + ri[1][1]iold[1] + ri[1][2]*iold[2];
		inew[2] = ri[2][0]iold[0] + ri[2][1]iold[1] + ri[2][2]*iold[2];
		image[i] = ((imageint) (inew[0] + IMGMAX) & IMGMASK) \|
		(((imageint) (inew[1] + IMGMAX) & IMGMASK) << IMGBITS) \|
		(((imageint) (inew[2] + IMGMAX) & IMGMASK) << IMG2BITS);
		}

		// put all atoms in the new box
		double **x = atom->x;
		for (int i=0; i<nlocal; i++) domain->remap(x[i],image[i]);

		// move atoms to the right processors

+1 −1

Original line number	Diff line number	Diff line
		@@ -121,7 +121,7 @@ void UEFBox::get_rot(double x[3][3])
		}

		// get inverse change of basis matrix
		void UEFBox::get_inverse_cob(double x[3][3])
		void UEFBox::get_inverse_cob(int x[3][3])
		{
		for (int k=0;k<3;k++)
		for (int j=0;j<3;j++)

+1 −1

Original line number	Diff line number	Diff line
		@@ -27,7 +27,7 @@ class UEFBox
		bool reduce();
		void get_box(double[3][3], double);
		void get_rot(double[3][3]);
		void get_inverse_cob(double[3][3]);
		void get_inverse_cob(int[3][3]);
		private:
		double l0[3][3]; // initial basis
		double w1[3],w2[3],winv[3][3];//omega1 and omega2 (spectra of automorphisms)