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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2795 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-04-30 20:59:46 +00:00
parent e08729c96f
commit 180f47525d
2 changed files with 12 additions and 24 deletions
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4
src/compute_temp_partial.cpp
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@ -43,6 +43,8 @@ ComputeTempPartial::ComputeTempPartial(LAMMPS *lmp, int narg, char **arg) :
xflag = atoi(arg[3]);
yflag = atoi(arg[4]);
zflag = atoi(arg[5]);
if (zflag && domain->dimension == 2)
error->all("Compute temp/partial cannot use vz for 2d systemx");
maxbias = 0;
vbiasall = NULL;
@ -73,7 +75,6 @@ void ComputeTempPartial::dof_compute()
{
double natoms = group->count(igroup);
int nper = xflag+yflag+zflag;
if (domain->dimension == 2) nper = xflag+yflag;
dof = nper * natoms;
dof -= extra_dof + fix_dof;
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
@ -85,7 +86,6 @@ void ComputeTempPartial::dof_compute()
int ComputeTempPartial::dof_remove(int i)
{
int nper = xflag+yflag+zflag;
if (domain->dimension == 2) nper = xflag+yflag;
return (domain->dimension - nper);
}

32
src/compute_temp_profile.cpp
View File

@ -47,51 +47,44 @@ ComputeTempProfile::ComputeTempProfile(LAMMPS *lmp, int narg, char **arg) :
xflag = atoi(arg[3]);
yflag = atoi(arg[4]);
zflag = atoi(arg[5]);
if (zflag && domain->dimension == 2)
error->all("Compute temp/profile cannot use vz for 2d systemx");
ncount = 0;
ivx = ivy = ivz = 0;
if (xflag) ivx = ncount++;
if (yflag) ivy = ncount++;
if (zflag) ivz = ncount++;
nbinx = nbiny = nbinz = 1;
if (strcmp(arg[6],"x") == 0) {
if (narg != 8) error->all("Illegal compute temp/profile command");
nbinx = atoi(arg[7]);
ivx = 0;
ncount = 1;
} else if (strcmp(arg[6],"y") == 0) {
if (narg != 8) error->all("Illegal compute temp/profile command");
nbiny = atoi(arg[7]);
ivy = 0;
ncount = 1;
} else if (strcmp(arg[6],"z") == 0) {
if (narg != 8) error->all("Illegal compute temp/profile command");
if (domain->dimension == 2)
error->all("Compute temp/profile command cannot bin z for 2d systems");
nbinz = atoi(arg[7]);
ivz = 0;
ncount = 1;
} else if (strcmp(arg[6],"xy") == 0) {
if (narg != 9) error->all("Illegal compute temp/profile command");
nbinx = atoi(arg[7]);
nbiny = atoi(arg[8]);
ivx = 0;
ivy = 1;
ncount = 2;
} else if (strcmp(arg[6],"yz") == 0) {
if (narg != 9) error->all("Illegal compute temp/profile command");
if (domain->dimension == 2)
error->all("Compute temp/profile command cannot bin z for 2d systems");
nbiny = atoi(arg[7]);
nbinz = atoi(arg[8]);
ivy = 0;
ivz = 1;
ncount = 2;
} else if (strcmp(arg[6],"xz") == 0) {
if (narg != 9) error->all("Illegal compute temp/profile command");
if (domain->dimension == 2)
error->all("Compute temp/profile command cannot bin z for 2d systems");
nbinx = atoi(arg[7]);
nbinz = atoi(arg[8]);
ivx = 0;
ivz = 1;
ncount = 2;
} else if (strcmp(arg[6],"xyz") == 0) {
if (narg != 10) error->all("Illegal compute temp/profile command");
if (domain->dimension == 2)
@ -99,10 +92,6 @@ ComputeTempProfile::ComputeTempProfile(LAMMPS *lmp, int narg, char **arg) :
nbinx = atoi(arg[7]);
nbiny = atoi(arg[8]);
nbinz = atoi(arg[9]);
ivx = 0;
ivy = 1;
ivz = 2;
ncount = 3;
} else error->all("Illegal compute temp/profile command");
nbins = nbinx*nbiny*nbinz;
@ -372,9 +361,8 @@ void ComputeTempProfile::bin_average()
// clear bins, including particle count
int nc1 = ncount + 1;
for (i = 0; i < nbins; i++)
for (j = 0; j < nc1; j++)
for (j = 0; j <= ncount; j++)
vbin[i][j] = 0.0;
// sum each particle's velocity to appropriate bin
@ -489,6 +477,6 @@ double ComputeTempProfile::memory_usage()
{
double bytes = maxbias * sizeof(double);
bytes += maxatom * sizeof(int);
bytes += nbins*ncount * sizeof(double);
bytes += nbins*(ncount+1) * sizeof(double);
return bytes;
}