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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15426 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-08-03 16:09:38 +00:00
parent 56502c7c09
commit 38226b8086
11 changed files with 284 additions and 86 deletions
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121
src/dump_custom.cpp
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@ -134,10 +134,14 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
dchoose = NULL;
clist = NULL;
// element names
// default element name for all types = C
ntypes = atom->ntypes;
typenames = NULL;
typenames = new char*[ntypes+1];
for (int itype = 1; itype <= ntypes; itype++) {
typenames[itype] = new char[2];
strcpy(typenames[itype],"C");
}
// setup format strings
@ -154,6 +158,9 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
vformat[i] = NULL;
}
format_column_user = new char*[size_one];
for (int i = 0; i < size_one; i++) format_column_user[i] = NULL;
// setup column string
int n = 0;
@ -210,14 +217,15 @@ DumpCustom::~DumpCustom()
memory->destroy(dchoose);
memory->destroy(clist);
if (typenames) {
for (int i = 1; i <= ntypes; i++) delete [] typenames[i];
delete [] typenames;
}
for (int i = 1; i <= ntypes; i++) delete [] typenames[i];
delete [] typenames;
for (int i = 0; i < size_one; i++) delete [] vformat[i];
delete [] vformat;
for (int i = 0; i < size_one; i++) delete [] format_column_user[i];
delete [] format_column_user;
delete [] columns;
}
@ -225,35 +233,46 @@ DumpCustom::~DumpCustom()
void DumpCustom::init_style()
{
// format = copy of default or user-specified line format
delete [] format;
char *str;
if (format_user) str = format_user;
if (format_line_user) str = format_line_user;
else str = format_default;
int n = strlen(str) + 1;
format = new char[n];
strcpy(format,str);
// default for element names = C
if (typenames == NULL) {
typenames = new char*[ntypes+1];
for (int itype = 1; itype <= ntypes; itype++) {
typenames[itype] = new char[2];
strcpy(typenames[itype],"C");
}
}
// tokenize the format string and add space at end of each format element
// if user-specified int/float format exists, use it instead
// if user-specified column format exists, use it instead
// lo priority = line, medium priority = int/float, hi priority = column
char *ptr;
for (int i = 0; i < size_one; i++) {
if (i == 0) ptr = strtok(format," \0");
else ptr = strtok(NULL," \0");
if (ptr == NULL) error->all(FLERR,"Dump_modify format string is too short");
if (ptr == NULL) error->all(FLERR,"Dump_modify format line is too short");
delete [] vformat[i];
vformat[i] = new char[strlen(ptr) + 2];
strcpy(vformat[i],ptr);
if (format_column_user[i]) {
vformat[i] = new char[strlen(format_column_user[i]) + 2];
strcpy(vformat[i],format_column_user[i]);
} else if (vtype[i] == INT && format_int_user) {
vformat[i] = new char[strlen(format_int_user) + 2];
strcpy(vformat[i],format_int_user);
} else if (vtype[i] == DOUBLE && format_float_user) {
vformat[i] = new char[strlen(format_float_user) + 2];
strcpy(vformat[i],format_float_user);
} else if (vtype[i] == BIGINT && format_bigint_user) {
vformat[i] = new char[strlen(format_bigint_user) + 2];
strcpy(vformat[i],format_bigint_user);
} else {
vformat[i] = new char[strlen(ptr) + 2];
strcpy(vformat[i],ptr);
}
vformat[i] = strcat(vformat[i]," ");
}
@ -1493,16 +1512,64 @@ int DumpCustom::modify_param(int narg, char **arg)
return 2;
}
if (strcmp(arg[0],"element") == 0) {
if (narg < ntypes+1)
error->all(FLERR,"Dump modify element names do not match atom types");
if (strcmp(arg[0],"format") == 0) {
if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
if (typenames) {
for (int i = 1; i <= ntypes; i++) delete [] typenames[i];
delete [] typenames;
typenames = NULL;
if (strcmp(arg[1],"none") == 0) {
// just clear format_column_user allocated by this dump child class
for (int i = 0; i < size_one; i++) {
delete [] format_column_user[i];
format_column_user[i] = NULL;
}
return 2;
}
if (narg < 3) error->all(FLERR,"Illegal dump_modify command");
if (strcmp(arg[1],"int") == 0) {
delete [] format_int_user;
int n = strlen(arg[2]) + 1;
format_int_user = new char[n];
strcpy(format_int_user,arg[2]);
delete [] format_bigint_user;
n = strlen(format_int_user) + 8;
format_bigint_user = new char[n];
// replace "d" in format_int_user with bigint format specifier
// use of &str[1] removes leading '%' from BIGINT_FORMAT string
char *ptr = strchr(format_int_user,'d');
if (ptr == NULL)
error->all(FLERR,
"Dump_modify int format does not contain d character");
char str[8];
sprintf(str,"%s",BIGINT_FORMAT);
*ptr = '\0';
sprintf(format_bigint_user,"%s%s%s",format_int_user,&str[1],ptr+1);
*ptr = 'd';
} else if (strcmp(arg[1],"float") == 0) {
delete [] format_float_user;
int n = strlen(arg[2]) + 1;
format_float_user = new char[n];
strcpy(format_float_user,arg[2]);
} else {
int i = force->inumeric(FLERR,arg[1]) - 1;
if (i < 0 || i >= size_one)
error->all(FLERR,"Illegal dump_modify command");
if (format_column_user[i]) delete [] format_column_user[i];
int n = strlen(arg[2]) + 1;
format_column_user[i] = new char[n];
strcpy(format_column_user[i],arg[2]);
}
return 3;
}
if (strcmp(arg[0],"element") == 0) {
if (narg < ntypes+1)
error->all(FLERR,"Dump_modify element names do not match atom types");
for (int i = 1; i <= ntypes; i++) delete [] typenames[i];
delete [] typenames;
typenames = new char*[ntypes+1];
for (int itype = 1; itype <= ntypes; itype++) {
int n = strlen(arg[itype]) + 1;