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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12615 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-10-07 20:49:34 +00:00
parent 1b1c6a4228
commit 1cf0407a49
2 changed files with 7 additions and 8 deletions
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4
src/compute_property_atom.cpp
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@ -330,14 +330,14 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
int flag; int flag;
index[i] = atom->find_custom(&arg[iarg][2],flag); index[i] = atom->find_custom(&arg[iarg][2],flag);
if (index[i] < 0 || flag != 0) if (index[i] < 0 || flag != 0)
error->all(FLERR,"Compute property/atom floating point " error->all(FLERR,"Compute property/atom integer "
"vector does not exist"); "vector does not exist");
pack_choice[i] = &ComputePropertyAtom::pack_iname; pack_choice[i] = &ComputePropertyAtom::pack_iname;
} else if (strstr(arg[iarg],"d_") == arg[iarg]) { } else if (strstr(arg[iarg],"d_") == arg[iarg]) {
int flag; int flag;
index[i] = atom->find_custom(&arg[iarg][2],flag); index[i] = atom->find_custom(&arg[iarg][2],flag);
if (index[i] < 0 || flag != 1) if (index[i] < 0 || flag != 1)
error->all(FLERR,"Compute property/atom integer " error->all(FLERR,"Compute property/atom floating point "
"vector does not exist"); "vector does not exist");
pack_choice[i] = &ComputePropertyAtom::pack_dname; pack_choice[i] = &ComputePropertyAtom::pack_dname;

11
src/molecule.cpp
View File

@ -1129,8 +1129,8 @@ void Molecule::allocate()
if (radiusflag) memory->create(radius,natoms,"molecule:radius"); if (radiusflag) memory->create(radius,natoms,"molecule:radius");
if (rmassflag) memory->create(rmass,natoms,"molecule:rmass"); if (rmassflag) memory->create(rmass,natoms,"molecule:rmass");
// always allocate num_bond,num_angle,etc and nspecial even if not in file // always allocate num_bond,num_angle,etc and special+nspecial
// initialize to 0 even if not in molecule file // even if not in molecule file, initialize to 0
// this is so methods that use these arrays don't have to check they exist // this is so methods that use these arrays don't have to check they exist
memory->create(num_bond,natoms,"molecule:num_bond"); memory->create(num_bond,natoms,"molecule:num_bond");
@ -1141,8 +1141,10 @@ void Molecule::allocate()
for (int i = 0; i < natoms; i++) num_dihedral[i] = 0; for (int i = 0; i < natoms; i++) num_dihedral[i] = 0;
memory->create(num_improper,natoms,"molecule:num_improper"); memory->create(num_improper,natoms,"molecule:num_improper");
for (int i = 0; i < natoms; i++) num_improper[i] = 0; for (int i = 0; i < natoms; i++) num_improper[i] = 0;
memory->create(special,natoms,maxspecial,"molecule:special");
memory->create(nspecial,natoms,3,"molecule:nspecial"); memory->create(nspecial,natoms,3,"molecule:nspecial");
for (int i = 0; i < natoms; i++) for (int i = 0; i < natoms; i++)
nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0; nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0;
if (bondflag) { if (bondflag) {
@ -1189,9 +1191,6 @@ void Molecule::allocate()
"molecule:improper_atom4"); "molecule:improper_atom4");
} }
if (specialflag)
memory->create(special,natoms,maxspecial,"molecule:special");
if (shakeflag) { if (shakeflag) {
memory->create(shake_flag,natoms,"molecule:shake_flag"); memory->create(shake_flag,natoms,"molecule:shake_flag");
memory->create(shake_atom,natoms,4,"molecule:shake_flag"); memory->create(shake_atom,natoms,4,"molecule:shake_flag");