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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5428 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-12-23 15:57:25 +00:00
parent db854f824a
commit 5cbd27cdf6
1 changed files with 10 additions and 12 deletions
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22
src/compute_ti.cpp
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@ -32,8 +32,6 @@ using namespace LAMMPS_NS;
enum{PAIR,TAIL,KSPACE};
#define INVOKED_SCALAR 1
/* ---------------------------------------------------------------------- */
ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
@ -67,25 +65,25 @@ ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
int iarg = 3;
while (iarg < narg) {
if (iarg+3 > narg) error->all("Illegal fix adapt command");
if (iarg+3 > narg) error->all("Illegal compute ti command");
if (strcmp(arg[iarg],"kspace") == 0) which[nterms] = KSPACE;
else if (strcmp(arg[iarg],"tail") == 0) which[nterms] = TAIL;
else {
which[nterms] = PAIR;
int n = strlen(&arg[iarg+1][2]) + 1;
int n = strlen(arg[iarg]) + 1;
pstyle[nterms] = new char[n];
strcpy(pstyle[nterms],&arg[iarg+1][2]);
strcpy(pstyle[nterms],arg[iarg]);
}
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
int n = strlen(&arg[iarg+1][2]) + 1;
var1[nterms] = new char[n];
strcpy(var1[nterms],&arg[iarg+1][2]);
} else error->all("Illegal compute ti command");
if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
int n = strlen(&arg[iarg+2][2]) + 1;
var1[nterms] = new char[n];
strcpy(var1[nterms],&arg[iarg+2][2]);
} else error->all("Illegal compute ti command");
if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
int n = strlen(&arg[iarg+3][2]) + 1;
var2[nterms] = new char[n];
strcpy(var2[nterms],&arg[iarg+3][2]);
strcpy(var2[nterms],&arg[iarg+2][2]);
} else error->all("Illegal compute ti command");
nterms++;
@ -148,7 +146,7 @@ double ComputeTI::compute_scalar()
{
double eng,engall,value1,value2;
invoked_scalar |= INVOKED_SCALAR;
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all("Energy was not tallied on needed timestep");