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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@327 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-02-21 01:04:02 +00:00
parent a3b3edb6aa
commit 65fbb904ef
1 changed files with 30 additions and 26 deletions
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56
src/compute_temp_ramp.cpp
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@ -36,6 +36,35 @@ ComputeTempRamp::ComputeTempRamp(LAMMPS *lmp, int narg, char **arg) :
{ {
if (narg < 9) error->all("Illegal compute temp command"); if (narg < 9) error->all("Illegal compute temp command");
// parse optional args
scaleflag = 1;
int iarg = 9;
while (iarg < narg) {
if (strcmp(arg[iarg],"units") == 0) {
if (iarg+2 > narg) error->all("Illegal compute temp/ramp command");
if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
else error->all("Illegal compute temp/ramp command");
iarg += 2;
} else error->all("Illegal compute temp/ramp command");
}
// setup scaling
if (scaleflag && domain->lattice == NULL)
error->all("Use of compute temp/ramp with undefined lattice");
if (scaleflag) {
xscale = domain->lattice->xlattice;
yscale = domain->lattice->ylattice;
zscale = domain->lattice->zlattice;
}
else xscale = yscale = zscale = 1.0;
// read standard args and apply scaling
if (strcmp(arg[3],"vx") == 0) v_dim = 0; if (strcmp(arg[3],"vx") == 0) v_dim = 0;
else if (strcmp(arg[3],"vy") == 0) v_dim = 1; else if (strcmp(arg[3],"vy") == 0) v_dim = 1;
else if (strcmp(arg[3],"vz") == 0) v_dim = 2; else if (strcmp(arg[3],"vz") == 0) v_dim = 2;
@ -68,32 +97,7 @@ ComputeTempRamp::ComputeTempRamp(LAMMPS *lmp, int narg, char **arg) :
coord_hi = zscale*atof(arg[8]); coord_hi = zscale*atof(arg[8]);
} }
// parse optional args // settings
scaleflag = 1;
int iarg = 9;
while (iarg < narg) {
if (strcmp(arg[iarg],"units") == 0) {
if (iarg+2 > narg) error->all("Illegal compute temp/ramp command");
if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
else error->all("Illegal compute temp/ramp command");
iarg += 2;
} else error->all("Illegal compute temp/ramp command");
}
// setup scaling
if (scaleflag && domain->lattice == NULL)
error->all("Use of compute temp/ramp with undefined lattice");
if (scaleflag) {
xscale = domain->lattice->xlattice;
yscale = domain->lattice->ylattice;
zscale = domain->lattice->zlattice;
}
else xscale = yscale = zscale = 1.0;
scalar_flag = vector_flag = 1; scalar_flag = vector_flag = 1;
size_vector = 6; size_vector = 6;