Added enthalpy to list of thermo attributes (c53730f2) · Commits · 郑智淋 / lammps

doc/thermo_style.txt

+2 −1

Original line number	Diff line number	Diff line
		@@ -18,7 +18,7 @@ args = list of arguments for a particular style :l
		{multi} args = none
		{granular} args = none
		{custom} args = list of attributes
		possible attributes = step, atoms, cpu, temp, press, pe, ke, etotal,
		possible attributes = step, atoms, cpu, temp, press, pe, ke, etotal, enthalpy
		evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail,
		vol, lx, ly, lz, pxx, pyy, pzz, pxy, pxz, pyz
		gke, grot, tave, pave, eave, peave, t_ID
		@@ -29,6 +29,7 @@ args = list of arguments for a particular style :l
		press = pressure
		pe = total potential energy
		ke = kinetic energy
		enthalpy = enthalpy, pe + press*vol
		etotal = total energy (pe + ke)
		evdwl = VanderWaal pairwise energy
		ecoul = Coulombic pairwise energy

+20 −0

Original line number	Diff line number	Diff line
		@@ -45,6 +45,7 @@
		// gke, grot (granular trans-ke and rotational-ke)
		// tave, pave, eave, peave (time-averaged quantities)
		// t_ID (user-defined temperatures)
		// enthalpy

		// customize by adding a DEFINE to this list

		@@ -664,6 +665,8 @@ void Thermo::parse_fields(char *str)
		addfield("E_ave",&Thermo::compute_eave,FLOAT);
		} else if (strcmp(word,"peave") == 0) {
		addfield("PE_ave",&Thermo::compute_peave,FLOAT);
		} else if (strcmp(word,"enthalpy") == 0) {
		addfield("Enthalpy",&Thermo::compute_enthalpy,FLOAT);

		// user-defined temperature (t_ID)
		// only 1st 8 chars of ID are passed to addfield
		@@ -754,6 +757,7 @@ int Thermo::compute_value(char word, double answer)
		else if (strcmp(word,"erot") == 0) compute_erot();
		else if (strcmp(word,"gke") == 0) compute_gke();
		else if (strcmp(word,"grot") == 0) compute_grot();
		else if (strcmp(word,"enthalpy") == 0) compute_enthalpy();
		else if (strncmp(word,"t_",2) == 0) {
		int tempwhich;
		for (tempwhich = 0; tempwhich < force->ntemp; tempwhich++)
		@@ -1253,3 +1257,19 @@ void Thermo::compute_fix()
		dvalue = fixvalues[fixprint[ifix_print++]];
		if (normflag) dvalue /= natoms;
		}

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

		void Thermo::compute_enthalpy()
		{
		double etmp,vtmp,ptmp;
		compute_etotal();
		etmp = dvalue;
		compute_vol();
		vtmp = dvalue;
		if (normflag) vtmp /= natoms;
		compute_press();
		ptmp = dvalue;
		dvalue = etmp+ptmp*vtmp/(force->nktv2p);
		}

+1 −0