(4b237db3) · Commits · 郑智淋 / lammps

src/ASPHERE/compute_temp_asphere.cpp

+2 −3

Original line number	Diff line number	Diff line
		@@ -293,9 +293,9 @@ void ComputeTempAsphere::remove_bias_all()
		assume remove_bias() was previously called
		------------------------------------------------------------------------- */

		void ComputeTempAsphere::restore_bias(double *v)
		void ComputeTempAsphere::restore_bias(int i, double *v)
		{
		if (tbias) tbias->restore_bias(v);
		if (tbias) tbias->restore_bias(i,v);
		}

		/* ----------------------------------------------------------------------
		@@ -307,4 +307,3 @@ void ComputeTempAsphere::restore_bias_all()
		{
		if (tbias) tbias->restore_bias_all();
		}

+1 −1

Original line number	Diff line number	Diff line
		@@ -28,7 +28,7 @@ class ComputeTempAsphere : public Compute {

		void remove_bias(int, double *);
		void remove_bias_all();
		void restore_bias(double *);
		void restore_bias(int, double *);
		void restore_bias_all();

		private:

+2 −2

Original line number	Diff line number	Diff line
		@@ -122,7 +122,7 @@ void FixNPTAsphere::initial_integrate(int vflag)
		v[i][0] = v[i][0]factor[0] + dtfmf[i][0];
		v[i][1] = v[i][1]factor[1] + dtfmf[i][1];
		v[i][2] = v[i][2]factor[2] + dtfmf[i][2];
		temperature->restore_bias(v[i]);
		temperature->restore_bias(i,v[i]);
		}
		}
		}
		@@ -205,7 +205,7 @@ void FixNPTAsphere::final_integrate()
		v[i][0] = (v[i][0] + dtfmf[i][0]) factor[0];
		v[i][1] = (v[i][1] + dtfmf[i][1]) factor[1];
		v[i][2] = (v[i][2] + dtfmf[i][2]) factor[2];
		temperature->restore_bias(v[i]);
		temperature->restore_bias(i,v[i]);
		angmom[i][0] = (angmom[i][0] + dtf * torque[i][0]) * factor_rotate;
		angmom[i][1] = (angmom[i][1] + dtf * torque[i][1]) * factor_rotate;
		angmom[i][2] = (angmom[i][2] + dtf * torque[i][2]) * factor_rotate;

+2 −2

Original line number	Diff line number	Diff line
		@@ -118,7 +118,7 @@ void FixNVTAsphere::initial_integrate(int vflag)
		v[i][0] = v[i][0]factor + dtfmf[i][0];
		v[i][1] = v[i][1]factor + dtfmf[i][1];
		v[i][2] = v[i][2]factor + dtfmf[i][2];
		temperature->restore_bias(v[i]);
		temperature->restore_bias(i,v[i]);
		x[i][0] += dtv * v[i][0];
		x[i][1] += dtv * v[i][1];
		x[i][2] += dtv * v[i][2];
		@@ -178,7 +178,7 @@ void FixNVTAsphere::final_integrate()
		v[i][0] = v[i][0]factor + dtfmf[i][0];
		v[i][1] = v[i][1]factor + dtfmf[i][1];
		v[i][2] = v[i][2]factor + dtfmf[i][2];
		temperature->restore_bias(v[i]);
		temperature->restore_bias(i,v[i]);
		angmom[i][0] = (angmom[i][0] + dtftorque[i][0]) factor;
		angmom[i][1] = (angmom[i][1] + dtftorque[i][1]) factor;
		angmom[i][2] = (angmom[i][2] + dtftorque[i][2]) factor;

+7 −1

Original line number	Diff line number	Diff line
		@@ -15,9 +15,10 @@
		#include "stdlib.h"
		#include "string.h"
		#include "ctype.h"
		#include "comm.h"
		#include "compute.h"
		#include "group.h"
		#include "domain.h"
		#include "modify.h"
		#include "lattice.h"
		#include "memory.h"
		#include "error.h"
		@@ -124,6 +125,11 @@ void Compute::modify_params(int narg, char **arg)
		int n = strlen(arg[iarg+1]) + 1;
		id_bias = new char[n];
		strcpy(id_bias,arg[iarg+1]);
		int icompute = modify->find_compute(id_bias);
		if (icompute < 0) error->all("Could not find compute_modify bias ID");
		Compute *temperature = modify->compute[icompute];
		if (temperature->igroup != igroup && comm->me == 0)
		error->warning("Group for compute_modify bias != compute group");
		}
		iarg += 2;
		} else error->all("Illegal compute_modify command");