ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3568 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2009-12-17 23:52:50 +00:00
parent f0512a96c8
commit 5f3af95136
8 changed files with 107 additions and 63 deletions
Download Patch File Download Diff File Expand all files Collapse all files

78
src/dump_local.cpp
View File

@ -24,12 +24,8 @@
#include "memory.h"
#include "error.h"
#include "comm.h"
using namespace LAMMPS_NS;
enum{INDEX,COMPUTE,FIX};
enum{INT,DOUBLE};
#define INVOKED_LOCAL 16
@ -41,6 +37,8 @@ DumpLocal::DumpLocal(LAMMPS *lmp, int narg, char **arg) :
{
if (narg == 5) error->all("No dump local arguments specified");
clearstep = 1;
nevery = atoi(arg[3]);
size_one = nfield = narg-5;
@ -60,7 +58,7 @@ DumpLocal::DumpLocal(LAMMPS *lmp, int narg, char **arg) :
id_fix = NULL;
fix = NULL;
// process keywords
// process attributes
parse_fields(narg,arg);
@ -88,7 +86,12 @@ DumpLocal::DumpLocal(LAMMPS *lmp, int narg, char **arg) :
strcat(columns," ");
}
label = "BONDS";
// setup default label string
char *str = "ENTRIES";
n = strlen(str) + 1;
label = new char[n];
strcpy(label,str);
}
/* ---------------------------------------------------------------------- */
@ -112,6 +115,7 @@ DumpLocal::~DumpLocal()
delete [] vformat;
delete [] columns;
delete [] label;
}
/* ---------------------------------------------------------------------- */
@ -145,17 +149,17 @@ void DumpLocal::init()
int icompute;
for (int i = 0; i < ncompute; i++) {
icompute = modify->find_compute(id_compute[i]);
if (icompute < 0) error->all("Could not find dump custom compute ID");
if (icompute < 0) error->all("Could not find dump local compute ID");
compute[i] = modify->compute[icompute];
}
int ifix;
for (int i = 0; i < nfix; i++) {
ifix = modify->find_fix(id_fix[i]);
if (ifix < 0) error->all("Could not find dump custom fix ID");
if (ifix < 0) error->all("Could not find dump local fix ID");
fix[i] = modify->fix[ifix];
if (nevery % modify->fix[ifix]->peratom_freq)
error->all("Dump custom and fix not computed at compatible times");
if (nevery % modify->fix[ifix]->local_freq)
error->all("Dump local and fix not computed at compatible times");
}
// open single file, one time only
@ -165,6 +169,21 @@ void DumpLocal::init()
/* ---------------------------------------------------------------------- */
int DumpLocal::modify_param(int narg, char **arg)
{
if (strcmp(arg[0],"label") == 0) {
if (narg < 2) error->all("Illegal dump_modify command");
delete [] label;
int n = strlen(arg[1]) + 1;
label = new char[n];
strcpy(label,arg[1]);
return 2;
}
return 0;
}
/* ---------------------------------------------------------------------- */
void DumpLocal::write_header(int ndump)
{
if (me == 0) {
@ -172,7 +191,7 @@ void DumpLocal::write_header(int ndump)
fprintf(fp,"%d\n",update->ntimestep);
fprintf(fp,"ITEM: NUMBER OF %s\n",label);
fprintf(fp,"%d\n",ndump);
fprintf(fp,"ITEM: %s\n",label);
fprintf(fp,"ITEM: %s %s\n",label,columns);
}
}
@ -190,11 +209,29 @@ int DumpLocal::count()
if (!(compute[i]->invoked_flag & INVOKED_LOCAL)) {
compute[i]->compute_local();
compute[i]->invoked_flag |= INVOKED_LOCAL;
nmine = compute[i]->size_local_rows;
}
}
}
// nmine = # of local values I contribute
// must be consistent for all input fields
nmine = -1;
int icompute;
for (int i = 0; i < ncompute; i++) {
if (nmine < 0) nmine = compute[i]->size_local_rows;
else if (nmine != compute[i]->size_local_rows)
error->one("Dump local count is not consistent across input fields");
}
int ifix;
for (int i = 0; i < nfix; i++) {
if (nmine < 0) nmine = fix[i]->size_local_rows;
else if (nmine != fix[i]->size_local_rows)
error->one("Dump local count is not consistent across input fields");
}
return nmine;
}
@ -227,6 +264,8 @@ void DumpLocal::write_data(int n, double *buf)
void DumpLocal::parse_fields(int narg, char **arg)
{
int computefixflag = 0;
// customize by adding to if statement
int i;
@ -241,6 +280,7 @@ void DumpLocal::parse_fields(int narg, char **arg)
// if no trailing [], then arg is set to 0, else arg is int between []
} else if (strncmp(arg[iarg],"c_",2) == 0) {
computefixflag = 1;
pack_choice[i] = &DumpLocal::pack_compute;
vtype[i] = DOUBLE;
@ -251,7 +291,7 @@ void DumpLocal::parse_fields(int narg, char **arg)
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all("Invalid keyword in dump local command");
error->all("Invalid attribute in dump local command");
argindex[i] = atoi(ptr+1);
*ptr = '\0';
} else argindex[i] = 0;
@ -275,6 +315,7 @@ void DumpLocal::parse_fields(int narg, char **arg)
// if no trailing [], then arg is set to 0, else arg is between []
} else if (strncmp(arg[iarg],"f_",2) == 0) {
computefixflag = 1;
pack_choice[i] = &DumpLocal::pack_fix;
vtype[i] = DOUBLE;
@ -285,7 +326,7 @@ void DumpLocal::parse_fields(int narg, char **arg)
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all("Invalid keyword in dump local command");
error->all("Invalid attribute in dump local command");
argindex[i] = atoi(ptr+1);
*ptr = '\0';
} else argindex[i] = 0;
@ -305,8 +346,11 @@ void DumpLocal::parse_fields(int narg, char **arg)
field2index[i] = add_fix(suffix);
delete [] suffix;
} else error->all("Invalid keyword in dump local command");
} else error->all("Invalid attribute in dump local command");
}
if (computefixflag == 0)
error->all("Dump local attributes contain no compute or fix");
}
/* ----------------------------------------------------------------------
@ -407,9 +451,9 @@ void DumpLocal::pack_fix(int n)
}
/* ----------------------------------------------------------------------
one method for every keyword dump local can output
one method for every attribute dump local can output
the local value is packed into buf starting at n with stride size_one
customize a new keyword by adding a method
customize a new attribute by adding a method
------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */