rename compute pressure/grem to compute PRESSURE/GREM (df46b9aa) · Commits · 郑智淋 / lammps

src/USER-MISC/README

+1 −1

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		@@ -29,7 +29,7 @@ bond_style harmonic/shift/cut, Carsten Svaneborg, science at zqex.dk, 8 Aug 11
		compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007
		compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013
		compute temp/rotate, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11
		compute pressure/grem, David Stelter, dstelter@bu.edu, 22 Nov 16
		compute PRESSURE/GREM, David Stelter, dstelter@bu.edu, 22 Nov 16
		dihedral_style cosine/shift/exp, Carsten Svaneborg, science at zqex.dk, 8 Aug 11
		dihedral_style fourier, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12
		dihedral_style nharmonic, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12

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		@@ -54,7 +54,7 @@ void ComputePressureGrem::init()
		// Initialize hook to gREM fix
		int ifix = modify->find_fix(fix_grem);
		if (ifix < 0)
		error->all(FLERR,"Fix grem ID for compute pressure/grem does not exist");
		error->all(FLERR,"Fix grem ID for compute PRESSURE/GREM does not exist");

		int dim;
		scale_grem = (double *)modify->fix[ifix]->extract("scale_grem",dim);

+4 −4

Original line number	Diff line number	Diff line
		@@ -13,7 +13,7 @@

		#ifdef COMPUTE_CLASS

		ComputeStyle(pressure/grem,ComputePressureGrem)
		ComputeStyle(PRESSURE/GREM,ComputePressureGrem)

		#else

		@@ -80,12 +80,12 @@ E: Must use 'kspace_modify pressure/scalar no' for tensor components with kspace
		Otherwise MSM will compute only a scalar pressure. See the kspace_modify
		command for details on this setting.

		E: Fix grem ID for compute pressure/grem does not exist
		E: Fix grem ID for compute PRESSURE/GREM does not exist

		Compute pressure/grem was passed an invalid fix id
		Compute PRESSURE/GREM was passed an invalid fix id

		E: Cannot extract gREM scale factor from fix grem

		The fix id passed to compute pressure/grem refers to an incompatible fix
		The fix id passed to compute PRESSURE/GREM refers to an incompatible fix

		*/

+1 −1

Original line number	Diff line number	Diff line
		@@ -97,7 +97,7 @@ FixGrem::FixGrem(LAMMPS lmp, int narg, char *arg) :
		newarg = new char*[5];
		newarg[0] = id_press;
		newarg[1] = (char *) "all";
		newarg[2] = (char *) "pressure/grem";
		newarg[2] = (char *) "PRESSURE/GREM";
		newarg[3] = id_temp;
		newarg[4] = id;
		modify->add_compute(5,newarg);