another change to fix poems (9acd35ab) · Commits · 郑智淋 / lammps

src/POEMS/fix_poems.cpp

+22 −1

Original line number	Diff line number	Diff line
		@@ -714,7 +714,8 @@ void FixPOEMS::setup(int vflag)

		// use post_force() to compute initial fcm & torque

		post_force(vflag);
		compute_forces_and_torques();
		//post_force(vflag);

		// setup for POEMS

		@@ -750,6 +751,16 @@ void FixPOEMS::initial_integrate(int vflag)
		void FixPOEMS::post_force(int vflag)
		{
		if (earlyflag) compute_forces_and_torques();

		/*
		for (int ibody = 0; ibody < nbody; ibody++) {
		if (ibody == 0) {
		printf("PFF %d %g %g %g\n",ibody,fcm[ibody][0],fcm[ibody][1],fcm[ibody][2]);
		printf("PFT %d %g %g %g\n",ibody,
		torque[ibody][0],torque[ibody][1],torque[ibody][2]);
		}
		}
		*/
		}

		/* ----------------------------------------------------------------------
		@@ -817,6 +828,16 @@ void FixPOEMS::final_integrate()
		{
		if (!earlyflag) compute_forces_and_torques();

		/*
		for (int ibody = 0; ibody < nbody; ibody++) {
		if (ibody == 0) {
		printf("FI %d %g %g %g\n",ibody,fcm[ibody][0],fcm[ibody][1],fcm[ibody][2]);
		printf("TQ %d %g %g %g\n",ibody,
		torque[ibody][0],torque[ibody][1],torque[ibody][2]);
		}
		}
		*/

		// perform POEMS integration

		poems->LobattoTwo(vcm,omega,torque,fcm);