(d4dc00e3) · Commits · 郑智淋 / lammps

src/fix_rigid.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -832,8 +832,8 @@ int FixRigid::dof(int igroup)
		int *nall = new int[nbody];
		MPI_Allreduce(ncount,nall,nbody,MPI_INT,MPI_SUM,world);

		// remove 3N - 6 dof for each rigid body if more than 2 atoms are in igroup
		// remove 3N - 5 dof for each diatomic rigid body
		// remove 3N - 6 dof for each rigid body if more than 2 atoms in igroup
		// remove 3N - 5 dof for each diatomic rigid body in igroup

		int n = 0;
		for (int ibody = 0; ibody < nbody; ibody++) {

src/thermo.cpp

+24 −22

Original line number	Diff line number	Diff line
		@@ -39,13 +39,12 @@

		// customize by adding a keyword to this list:

		// step, atoms, cpu, temp, press, pe, ke, etotal,
		// step, atoms, cpu, temp, press, pe, ke, etotal, enthalpy
		// evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail, erot
		// vol, lx, ly, lz, pxx, pyy, pzz, pxy, pxz, pyz
		// 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

		@@ -600,6 +599,9 @@ void Thermo::parse_fields(char *str)
		} else if (strcmp(word,"etotal") == 0) {
		addfield("TotEng",&Thermo::compute_etotal,FLOAT);
		tempflag = 1;
		} else if (strcmp(word,"enthalpy") == 0) {
		addfield("Enthal",&Thermo::compute_enthalpy,FLOAT);
		pressflag = 1;
		} else if (strcmp(word,"evdwl") == 0) {
		addfield("E_vdwl",&Thermo::compute_evdwl,FLOAT);
		} else if (strcmp(word,"ecoul") == 0) {
		@@ -665,8 +667,6 @@ 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
		@@ -744,7 +744,8 @@ int Thermo::compute_value(char word, double answer)
		tempvalue = temperature->compute();
		fix_compute_pe();
		compute_etotal();
		} else if (strcmp(word,"evdwl") == 0) compute_evdwl();
		} else if (strcmp(word,"enthalpy") == 0) compute_enthalpy();
		else if (strcmp(word,"evdwl") == 0) compute_evdwl();
		else if (strcmp(word,"ecoul") == 0) compute_ecoul();
		else if (strcmp(word,"epair") == 0) compute_epair();
		else if (strcmp(word,"ebond") == 0) compute_ebond();
		@@ -757,7 +758,6 @@ 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++)
		@@ -874,6 +874,24 @@ void Thermo::compute_etotal()
		dvalue += ke;
		}


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

		void Thermo::compute_enthalpy()
		{
		compute_etotal();
		double etmp = dvalue;

		compute_vol();
		double vtmp = dvalue;
		if (normflag) vtmp /= natoms;

		compute_press();
		double ptmp = dvalue;

		dvalue = etmp + ptmp*vtmp/(force->nktv2p);
		}

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

		void Thermo::compute_evdwl()
		@@ -1257,19 +1275,3 @@ 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);
		}

src/thermo.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -99,6 +99,7 @@ class Thermo : public LAMMPS {
		void compute_pe();
		void compute_ke();
		void compute_etotal();
		void compute_enthalpy();
		void compute_evdwl();
		void compute_ecoul();
		void compute_epair();
		@@ -128,7 +129,6 @@ class Thermo : public LAMMPS {
		void compute_eave();
		void compute_peave();
		void compute_t_id();
		void compute_enthalpy();
		};

		#endif

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