ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Add ddx, dy and dz computes to compute bond/local and property/local

Browse Source
This commit is contained in:
Tim Bernhard
2021-11-18 17:22:32 +01:00
parent 515ef7bece
commit 36e4e3e746
4 changed files with 41 additions and 9 deletions
Download Patch File Download Diff File Expand all files Collapse all files

13
src/compute_pair_local.cpp
View File

@ -31,7 +31,7 @@ using namespace LAMMPS_NS;
#define DELTA 10000
enum{DIST,ENG,FORCE,FX,FY,FZ,PN};
enum{DIST,ENG,FORCE,FX,FY,FZ,PN,DX,DY,DZ};
enum{TYPE,RADIUS};
/* ---------------------------------------------------------------------- */
@ -56,6 +56,9 @@ ComputePairLocal::ComputePairLocal(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[iarg],"fx") == 0) pstyle[nvalues++] = FX;
else if (strcmp(arg[iarg],"fy") == 0) pstyle[nvalues++] = FY;
else if (strcmp(arg[iarg],"fz") == 0) pstyle[nvalues++] = FZ;
else if (strcmp(arg[iarg],"dx") == 0) pstyle[nvalues++] = DX;
else if (strcmp(arg[iarg],"dy") == 0) pstyle[nvalues++] = DY;
else if (strcmp(arg[iarg],"dz") == 0) pstyle[nvalues++] = DZ;
else if (arg[iarg][0] == 'p') {
int n = atoi(&arg[iarg][1]);
if (n <= 0) error->all(FLERR,
@ -92,7 +95,7 @@ ComputePairLocal::ComputePairLocal(LAMMPS *lmp, int narg, char **arg) :
singleflag = 0;
for (int i = 0; i < nvalues; i++)
if (pstyle[i] != DIST) singleflag = 1;
if (pstyle[i] != DIST && pstyle[i] != DX && pstyle[i] != DY && pstyle[i] != DZ) singleflag = 1;
if (nvalues == 1) size_local_cols = 0;
else size_local_cols = nvalues;
@ -269,6 +272,12 @@ int ComputePairLocal::compute_pairs(int flag)
case DIST:
ptr[n] = sqrt(rsq);
break;
case DX:
ptr[n] = delx;
case DY:
ptr[n] = dely;
case DZ:
ptr[n] = delz;
case ENG:
ptr[n] = eng;
break;