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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10811 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-09-18 17:15:38 +00:00
parent 7a583cef49
commit 6a189f3188
2 changed files with 19 additions and 2 deletions
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15
src/read_dump.cpp
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@ -40,7 +40,7 @@ using namespace LAMMPS_NS;
// also in reader_native.cpp // also in reader_native.cpp
enum{ID,TYPE,X,Y,Z,VX,VY,VZ,IX,IY,IZ}; enum{ID,TYPE,X,Y,Z,VX,VY,VZ,Q,IX,IY,IZ};
enum{UNSET,NOSCALE_NOWRAP,NOSCALE_WRAP,SCALE_NOWRAP,SCALE_WRAP}; enum{UNSET,NOSCALE_NOWRAP,NOSCALE_WRAP,SCALE_NOWRAP,SCALE_WRAP};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -589,6 +589,11 @@ int ReadDump::fields_and_keywords(int narg, char **arg)
else if (strcmp(arg[iarg],"vx") == 0) fieldtype[nfield++] = VX; else if (strcmp(arg[iarg],"vx") == 0) fieldtype[nfield++] = VX;
else if (strcmp(arg[iarg],"vy") == 0) fieldtype[nfield++] = VY; else if (strcmp(arg[iarg],"vy") == 0) fieldtype[nfield++] = VY;
else if (strcmp(arg[iarg],"vz") == 0) fieldtype[nfield++] = VZ; else if (strcmp(arg[iarg],"vz") == 0) fieldtype[nfield++] = VZ;
else if (strcmp(arg[iarg],"q") == 0) {
if (!atom->q_flag)
error->all(FLERR,"Read dump of atom property that isn't allocated");
fieldtype[nfield++] = Q;
}
else if (strcmp(arg[iarg],"ix") == 0) fieldtype[nfield++] = IX; else if (strcmp(arg[iarg],"ix") == 0) fieldtype[nfield++] = IX;
else if (strcmp(arg[iarg],"iy") == 0) fieldtype[nfield++] = IY; else if (strcmp(arg[iarg],"iy") == 0) fieldtype[nfield++] = IY;
else if (strcmp(arg[iarg],"iz") == 0) fieldtype[nfield++] = IZ; else if (strcmp(arg[iarg],"iz") == 0) fieldtype[nfield++] = IZ;
@ -710,6 +715,7 @@ void ReadDump::process_atoms(int n)
double **x = atom->x; double **x = atom->x;
double **v = atom->v; double **v = atom->v;
double *q = atom->q;
tagint *image = atom->image; tagint *image = atom->image;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
int map_tag_max = atom->map_tag_max; int map_tag_max = atom->map_tag_max;
@ -754,6 +760,9 @@ void ReadDump::process_atoms(int n)
case VX: case VX:
v[m][0] = fields[i][ifield]; v[m][0] = fields[i][ifield];
break; break;
case Q:
q[m] = fields[i][ifield];
break;
case VY: case VY:
v[m][1] = fields[i][ifield]; v[m][1] = fields[i][ifield];
break; break;
@ -831,6 +840,7 @@ void ReadDump::process_atoms(int n)
nadd++; nadd++;
v = atom->v; v = atom->v;
q = atom->q;
image = atom->image; image = atom->image;
// set atom attributes from other dump file fields // set atom attributes from other dump file fields
@ -848,6 +858,9 @@ void ReadDump::process_atoms(int n)
case VZ: case VZ:
v[m][2] = fields[i][ifield]; v[m][2] = fields[i][ifield];
break; break;
case Q:
q[m] = fields[i][ifield];
break;
case IX: case IX:
xbox = static_cast<int> (fields[i][ifield]); xbox = static_cast<int> (fields[i][ifield]);
break; break;

6
src/reader_native.cpp
View File

@ -24,7 +24,7 @@ using namespace LAMMPS_NS;
// also in read_dump.cpp // also in read_dump.cpp
enum{ID,TYPE,X,Y,Z,VX,VY,VZ,IX,IY,IZ}; enum{ID,TYPE,X,Y,Z,VX,VY,VZ,Q,IX,IY,IZ};
enum{UNSET,NOSCALE_NOWRAP,NOSCALE_WRAP,SCALE_NOWRAP,SCALE_WRAP}; enum{UNSET,NOSCALE_NOWRAP,NOSCALE_WRAP,SCALE_NOWRAP,SCALE_WRAP};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -247,6 +247,10 @@ bigint ReaderNative::read_header(double box[3][3], int &triclinic,
fieldindex[i] = find_label("vy",nwords,labels); fieldindex[i] = find_label("vy",nwords,labels);
else if (fieldtype[i] == VZ) else if (fieldtype[i] == VZ)
fieldindex[i] = find_label("vz",nwords,labels); fieldindex[i] = find_label("vz",nwords,labels);
else if (fieldtype[i] == Q)
fieldindex[i] = find_label("q",nwords,labels);
else if (fieldtype[i] == IX) else if (fieldtype[i] == IX)
fieldindex[i] = find_label("ix",nwords,labels); fieldindex[i] = find_label("ix",nwords,labels);
else if (fieldtype[i] == IY) else if (fieldtype[i] == IY)