jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

import enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER} from pair.h

This commit is contained in:
Axel Kohlmeyer 2018-05-10 01:18:10 -04:00
parent 1224296365
commit 6226ec8831
3 changed files with 8 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/KSPACE/ewald_disp.cpp
View File

@ -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:

7
src/KSPACE/pppm_disp.cpp
View File

@ -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 "

4
src/pair.h
View File

@ -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