correct cut-n-paste error, add docs (2cd7cbd9) · Commits · 郑智淋 / lammps

doc/src/fix_addforce.txt

+5 −0

Original line number	Diff line number	Diff line
		@@ -139,6 +139,11 @@ forces added by this fix in a consistent manner. I.e. there is a
		decrease in potential energy when atoms move in the direction of the
		added force.

		The "fix_modify"_fix_modify.html {virial} option is supported by this
		fix to add the contribution due to the interaction between
		atoms and each wall to the system's virial as part of "thermodynamic
		output"_thermo_style.html. The default is {virial no}

		The "fix_modify"_fix_modify.html {respa} option is supported by this
		fix. This allows to set at which level of the "r-RESPA"_run_style.html
		integrator the fix is adding its forces. Default is the outermost

src/fix_addforce.cpp

+13 −9

Original line number	Diff line number	Diff line
		@@ -299,6 +299,7 @@ void FixAddForce::post_force(int vflag)
		v[5] = yvalue * unwrap[2];
		v_tally(i,v);
		}
		}

		// variable force, wrap with clear/add
		// potential energy = evar if defined, else 0.0
		@@ -323,7 +324,7 @@ void FixAddForce::post_force(int vflag)

		modify->addstep_compute(update->ntimestep + 1);

		for (int i = 0; i < nlocal; i++)
		for (int i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue;
		domain->unmap(x[i],image[i],unwrap);
		@@ -331,8 +332,9 @@ void FixAddForce::post_force(int vflag)
		if (ystyle == ATOM) yvalue = sforce[i][1];
		if (zstyle == ATOM) zvalue = sforce[i][2];

		if (estyle == ATOM) foriginal[0] += sforce[i][3];
		else {
		if (estyle == ATOM) {
		foriginal[0] += sforce[i][3];
		} else {
		if (xstyle) foriginal[0] -= xvalue*unwrap[0];
		if (ystyle) foriginal[0] -= yvalue*unwrap[1];
		if (zstyle) foriginal[0] -= zvalue*unwrap[2];
		@@ -340,21 +342,23 @@ void FixAddForce::post_force(int vflag)
		foriginal[1] += f[i][0];
		foriginal[2] += f[i][1];
		foriginal[3] += f[i][2];

		if (xstyle) f[i][0] += xvalue;
		if (ystyle) f[i][1] += yvalue;
		if (zstyle) f[i][2] += zvalue;
		if (evflag) {
		v[0] = xstyle ? fx*unwrap[0] : 0.0;
		v[1] = ystyle ? fy*unwrap[1] : 0.0;
		v[2] = zstyle ? fz*unwrap[2] : 0.0;
		v[3] = xstyle ? fx*unwrap[1] : 0.0;
		v[4] = xstyle ? fx*unwrap[2] : 0.0;
		v[5] = ystyle ? fy*unwrap[2] : 0.0;
		v[0] = xstyle ? xvalue*unwrap[0] : 0.0;
		v[1] = ystyle ? yvalue*unwrap[1] : 0.0;
		v[2] = zstyle ? zvalue*unwrap[2] : 0.0;
		v[3] = xstyle ? xvalue*unwrap[1] : 0.0;
		v[4] = xstyle ? xvalue*unwrap[2] : 0.0;
		v[5] = ystyle ? yvalue*unwrap[2] : 0.0;
		v_tally(i, v);
		}
		}
		}
		}
		}

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

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