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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@99 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2006-10-31 22:16:12 +00:00
parent 40b67f592f
commit ed0d30f88d
16 changed files with 72 additions and 53 deletions
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16
src/dump_custom.cpp
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@ -65,6 +65,8 @@ DumpCustom::DumpCustom(int narg, char **arg) : Dump(narg, arg)
pack_choice[i] = &DumpCustom::pack_tag;
vtype[i] = INT;
} else if (strcmp(arg[iarg],"mol") == 0) {
if (atom->molecule == NULL)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_molecule;
vtype[i] = INT;
} else if (strcmp(arg[iarg],"type") == 0) {
@ -125,24 +127,38 @@ DumpCustom::DumpCustom(int narg, char **arg) : Dump(narg, arg)
pack_choice[i] = &DumpCustom::pack_fz;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"q") == 0) {
if (atom->q == NULL)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_q;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"mux") == 0) {
if (atom->mu == NULL)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_mux;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"muy") == 0) {
if (atom->mu == NULL)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_muy;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"muz") == 0) {
if (atom->mu == NULL)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_muz;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"tqx") == 0) {
if (atom->torque == NULL)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_tqx;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"tqy") == 0) {
if (atom->torque == NULL)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_tqy;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"tqz") == 0) {
if (atom->torque == NULL)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_tqz;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"centro") == 0) {