import enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER} from pair.h (6226ec88) · Commits · 郑智淋 / lammps

src/KSPACE/ewald_disp.cpp

+3 −5

Original line number	Diff line number	Diff line
		@@ -39,8 +39,6 @@ using namespace MathSpecial;

		#define SMALL 0.00001

		enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.h

		//#define DEBUG

		/* ---------------------------------------------------------------------- */
		@@ -116,7 +114,7 @@ void EwaldDisp::init()
		if (!(ptr\|\|cutoff))
		error->all(FLERR,"KSpace style is incompatible with Pair style");
		int ewald_order = ptr ? ((int ) ptr) : 1<<1;
		int ewald_mix = ptr ? ((int ) pair->extract("ewald_mix",tmp)) : GEOMETRIC;
		int ewald_mix = ptr ? ((int ) pair->extract("ewald_mix",tmp)) : Pair::GEOMETRIC;
		memset(function, 0, EWALD_NFUNCS*sizeof(int));
		for (int i=0; i<=EWALD_NORDER; ++i) // transcribe order
		if (ewald_order&(1<<i)) { // from pair_style
		@@ -127,8 +125,8 @@ void EwaldDisp::init()
		case 3:
		k = 3; break;
		case 6:
		if (ewald_mix==GEOMETRIC) { k = 1; break; }
		else if (ewald_mix==ARITHMETIC) { k = 2; break; }
		if (ewald_mix==Pair::GEOMETRIC) { k = 1; break; }
		else if (ewald_mix==Pair::ARITHMETIC) { k = 2; break; }
		error->all(FLERR,
		"Unsupported mixing rule in kspace_style ewald/disp");
		default:

+3 −4

Original line number	Diff line number	Diff line
		@@ -46,7 +46,6 @@ using namespace MathConst;
		#define LARGE 10000.0
		#define EPS_HOC 1.0e-7

		enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER};
		enum{REVERSE_RHO, REVERSE_RHO_G, REVERSE_RHO_A, REVERSE_RHO_NONE};
		enum{FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM,
		FORWARD_IK_G, FORWARD_AD_G, FORWARD_IK_PERATOM_G, FORWARD_AD_PERATOM_G,
		@@ -304,7 +303,7 @@ void PPPMDisp::init()
		// check out which types of potentials will have to be calculated

		int ewald_order = ptr ? ((int ) ptr) : 1<<1;
		int ewald_mix = ptr ? ((int ) pair->extract("ewald_mix",tmp)) : GEOMETRIC;
		int ewald_mix = ptr ? ((int ) pair->extract("ewald_mix",tmp)) : Pair::GEOMETRIC;
		memset(function, 0, EWALD_FUNCS*sizeof(int));
		for (int i=0; i<=EWALD_MAXORDER; ++i) // transcribe order
		if (ewald_order&(1<<i)) { // from pair_style
		@@ -314,9 +313,9 @@ void PPPMDisp::init()
		case 1:
		k = 0; break;
		case 6:
		if ((ewald_mix==GEOMETRIC \|\| ewald_mix==SIXTHPOWER \|\|
		if ((ewald_mix==Pair::GEOMETRIC \|\| ewald_mix==Pair::SIXTHPOWER \|\|
		mixflag == 1) && mixflag!= 2) { k = 1; break; }
		else if (ewald_mix==ARITHMETIC && mixflag!=2) { k = 2; break; }
		else if (ewald_mix==Pair::ARITHMETIC && mixflag!=2) { k = 2; break; }
		else if (mixflag == 2) { k = 3; break; }
		default:
		sprintf(str, "Unsupported order in kspace_style "

+2 −2

Original line number	Diff line number	Diff line
		@@ -96,6 +96,8 @@ class Pair : protected Pointers {
		// public so external driver can check
		int compute_flag; // 0 if skip compute()

		enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // mixing options

		// KOKKOS host/device flag and data masks

		ExecutionSpace execution_space;
		@@ -191,8 +193,6 @@ class Pair : protected Pointers {
		protected:
		int instance_me; // which Pair class instantiation I am

		enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // mixing options

		int special_lj[4]; // copied from force->special_lj for Kokkos

		int suffix_flag; // suffix compatibility flag