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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
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108
src/compute_property_local.cpp
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@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -52,113 +52,113 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[iarg],"natom1") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_patom1;
if (kindflag != NONE && kindflag != NEIGH)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != NEIGH)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = NEIGH;
} else if (strcmp(arg[iarg],"natom2") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_patom2;
if (kindflag != NONE && kindflag != NEIGH)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != NEIGH)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = NEIGH;
} else if (strcmp(arg[iarg],"patom1") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_patom1;
if (kindflag != NONE && kindflag != PAIR)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != PAIR)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = PAIR;
} else if (strcmp(arg[iarg],"patom2") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_patom2;
if (kindflag != NONE && kindflag != PAIR)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != PAIR)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = PAIR;
} else if (strcmp(arg[iarg],"batom1") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_batom1;
if (kindflag != NONE && kindflag != BOND)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != BOND)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = BOND;
} else if (strcmp(arg[iarg],"batom2") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_batom2;
if (kindflag != NONE && kindflag != BOND)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != BOND)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = BOND;
} else if (strcmp(arg[iarg],"btype") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_btype;
if (kindflag != NONE && kindflag != BOND)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != BOND)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = BOND;
} else if (strcmp(arg[iarg],"aatom1") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_aatom1;
if (kindflag != NONE && kindflag != ANGLE)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != ANGLE)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = ANGLE;
} else if (strcmp(arg[iarg],"aatom2") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_aatom2;
if (kindflag != NONE && kindflag != ANGLE)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != ANGLE)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = ANGLE;
} else if (strcmp(arg[iarg],"aatom3") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_aatom3;
if (kindflag != NONE && kindflag != ANGLE)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != ANGLE)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = ANGLE;
} else if (strcmp(arg[iarg],"atype") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_atype;
if (kindflag != NONE && kindflag != ANGLE)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != ANGLE)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = ANGLE;
} else if (strcmp(arg[iarg],"datom1") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_datom1;
if (kindflag != NONE && kindflag != DIHEDRAL)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != DIHEDRAL)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = DIHEDRAL;
} else if (strcmp(arg[iarg],"datom2") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_datom2;
if (kindflag != NONE && kindflag != DIHEDRAL)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != DIHEDRAL)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = DIHEDRAL;
} else if (strcmp(arg[iarg],"datom3") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_datom3;
if (kindflag != NONE && kindflag != DIHEDRAL)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != DIHEDRAL)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = DIHEDRAL;
} else if (strcmp(arg[iarg],"datom4") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_datom4;
if (kindflag != NONE && kindflag != DIHEDRAL)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != DIHEDRAL)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = DIHEDRAL;
} else if (strcmp(arg[iarg],"dtype") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_dtype;
if (kindflag != NONE && kindflag != DIHEDRAL)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != DIHEDRAL)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = DIHEDRAL;
} else if (strcmp(arg[iarg],"iatom1") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_iatom1;
if (kindflag != NONE && kindflag != IMPROPER)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != IMPROPER)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = IMPROPER;
} else if (strcmp(arg[iarg],"iatom2") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_iatom2;
if (kindflag != NONE && kindflag != IMPROPER)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != IMPROPER)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = IMPROPER;
} else if (strcmp(arg[iarg],"iatom3") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_iatom3;
if (kindflag != NONE && kindflag != IMPROPER)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != IMPROPER)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = IMPROPER;
} else if (strcmp(arg[iarg],"iatom4") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_iatom4;
if (kindflag != NONE && kindflag != IMPROPER)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != IMPROPER)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = IMPROPER;
} else if (strcmp(arg[iarg],"itype") == 0) {
pack_choice[i] = &ComputePropertyLocal::pack_itype;
if (kindflag != NONE && kindflag != IMPROPER)
error->all(FLERR,"Compute property/local cannot use these inputs together");
if (kindflag != NONE && kindflag != IMPROPER)
error->all(FLERR,"Compute property/local cannot use these inputs together");
kindflag = IMPROPER;
} else error->all(FLERR,"Invalid keyword in compute property/local command");
@ -196,7 +196,7 @@ ComputePropertyLocal::~ComputePropertyLocal()
void ComputePropertyLocal::init()
{
if (kindflag == NEIGH || kindflag == PAIR) {
if (force->pair == NULL)
if (force->pair == NULL)
error->all(FLERR,"No pair style is defined for compute property/local");
if (force->pair->single_enable == 0)
error->all(FLERR,"Pair style does not support compute property/local");
@ -333,8 +333,8 @@ int ComputePropertyLocal::count_pairs(int allflag, int forceflag)
if (forceflag && rsq >= cutsq[itype][jtype]) continue;
if (allflag) {
indices[m][0] = tag[i];
indices[m][1] = tag[j];
indices[m][0] = tag[i];
indices[m][1] = tag[j];
}
m++;
}
@ -374,8 +374,8 @@ int ComputePropertyLocal::count_bonds(int flag)
if (bond_type[atom1][i] == 0) continue;
if (flag) {
indices[m][0] = atom1;
indices[m][1] = i;
indices[m][0] = atom1;
indices[m][1] = i;
}
m++;
}
@ -418,8 +418,8 @@ int ComputePropertyLocal::count_angles(int flag)
if (angle_type[atom2][i] == 0) continue;
if (flag) {
indices[m][0] = atom2;
indices[m][1] = i;
indices[m][0] = atom2;
indices[m][1] = i;
}
m++;
}
@ -461,8 +461,8 @@ int ComputePropertyLocal::count_dihedrals(int flag)
if (atom4 < 0 || !(mask[atom4] & groupbit)) continue;
if (flag) {
indices[m][0] = atom2;
indices[m][1] = i;
indices[m][0] = atom2;
indices[m][1] = i;
}
m++;
}
@ -504,8 +504,8 @@ int ComputePropertyLocal::count_impropers(int flag)
if (atom4 < 0 || !(mask[atom4] & groupbit)) continue;
if (flag) {
indices[m][0] = atom2;
indices[m][1] = i;
indices[m][0] = atom2;
indices[m][1] = i;
}
m++;
}