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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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33
src/compute_temp_profile.cpp
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@ -27,15 +27,12 @@
using namespace LAMMPS_NS;
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
/* ---------------------------------------------------------------------- */
ComputeTempProfile::ComputeTempProfile(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 7) error->all("Illegal compute temp/profile command");
if (narg < 7) error->all(FLERR,"Illegal compute temp/profile command");
scalar_flag = vector_flag = 1;
size_vector = 6;
@ -48,7 +45,7 @@ ComputeTempProfile::ComputeTempProfile(LAMMPS *lmp, int narg, char **arg) :
yflag = atoi(arg[4]);
zflag = atoi(arg[5]);
if (zflag && domain->dimension == 2)
error->all("Compute temp/profile cannot use vz for 2d systemx");
error->all(FLERR,"Compute temp/profile cannot use vz for 2d systemx");
ncount = 0;
ivx = ivy = ivz = 0;
@ -59,43 +56,43 @@ ComputeTempProfile::ComputeTempProfile(LAMMPS *lmp, int narg, char **arg) :
nbinx = nbiny = nbinz = 1;
if (strcmp(arg[6],"x") == 0) {
if (narg != 8) error->all("Illegal compute temp/profile command");
if (narg != 8) error->all(FLERR,"Illegal compute temp/profile command");
nbinx = atoi(arg[7]);
} else if (strcmp(arg[6],"y") == 0) {
if (narg != 8) error->all("Illegal compute temp/profile command");
if (narg != 8) error->all(FLERR,"Illegal compute temp/profile command");
nbiny = atoi(arg[7]);
} else if (strcmp(arg[6],"z") == 0) {
if (narg != 8) error->all("Illegal compute temp/profile command");
if (narg != 8) error->all(FLERR,"Illegal compute temp/profile command");
if (domain->dimension == 2)
error->all("Compute temp/profile cannot bin z for 2d systems");
error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems");
nbinz = atoi(arg[7]);
} else if (strcmp(arg[6],"xy") == 0) {
if (narg != 9) error->all("Illegal compute temp/profile command");
if (narg != 9) error->all(FLERR,"Illegal compute temp/profile command");
nbinx = atoi(arg[7]);
nbiny = atoi(arg[8]);
} else if (strcmp(arg[6],"yz") == 0) {
if (narg != 9) error->all("Illegal compute temp/profile command");
if (narg != 9) error->all(FLERR,"Illegal compute temp/profile command");
if (domain->dimension == 2)
error->all("Compute temp/profile cannot bin z for 2d systems");
error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems");
nbiny = atoi(arg[7]);
nbinz = atoi(arg[8]);
} else if (strcmp(arg[6],"xz") == 0) {
if (narg != 9) error->all("Illegal compute temp/profile command");
if (narg != 9) error->all(FLERR,"Illegal compute temp/profile command");
if (domain->dimension == 2)
error->all("Compute temp/profile cannot bin z for 2d systems");
error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems");
nbinx = atoi(arg[7]);
nbinz = atoi(arg[8]);
} else if (strcmp(arg[6],"xyz") == 0) {
if (narg != 10) error->all("Illegal compute temp/profile command");
if (narg != 10) error->all(FLERR,"Illegal compute temp/profile command");
if (domain->dimension == 2)
error->all("Compute temp/profile cannot bin z for 2d systems");
error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems");
nbinx = atoi(arg[7]);
nbiny = atoi(arg[8]);
nbinz = atoi(arg[9]);
} else error->all("Illegal compute temp/profile command");
} else error->all(FLERR,"Illegal compute temp/profile command");
nbins = nbinx*nbiny*nbinz;
if (nbins <= 0) error->all("Illegal compute temp/profile command");
if (nbins <= 0) error->all(FLERR,"Illegal compute temp/profile command");
memory->create(vbin,nbins,ncount+1,"temp/profile:vbin");
memory->create(binave,nbins,ncount+1,"temp/profile:binave");