From 9bf77a9ad98cd33229396a66bef012ccc458cd6a Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnk@msu.edu>
Date: Thu, 19 Oct 2017 22:38:48 -0400
Subject: [PATCH] sPuReMD: fix complaints by Valgrind for indexing before head
of array pointer (i.e., passed as function parameters).
---
sPuReMD/src/lookup.c | 48 ++++++++++++++++++++++----------------------
1 file changed, 24 insertions(+), 24 deletions(-)
diff --git a/sPuReMD/src/lookup.c b/sPuReMD/src/lookup.c
index fef08501..7ae8ab2e 100644
--- a/sPuReMD/src/lookup.c
+++ b/sPuReMD/src/lookup.c
@@ -95,14 +95,14 @@ void Natural_Cubic_Spline( const real *h, const real *f,
a[n - 1] = 0.0;
for ( i = 2; i < n - 1; ++i )
{
- a[i] = h[i - 1];
+ a[i] = h[i];
}
b[0] = 0.0;
b[n - 1] = 0.0;
for ( i = 1; i < n - 1; ++i )
{
- b[i] = 2.0 * (h[i - 1] + h[i]);
+ b[i] = 2.0 * (h[i] + h[i + 1]);
}
c[0] = 0.0;
@@ -110,15 +110,15 @@ void Natural_Cubic_Spline( const real *h, const real *f,
c[n - 1] = 0.0;
for ( i = 1; i < n - 2; ++i )
{
- c[i] = h[i];
+ c[i] = h[i + 1];
}
d[0] = 0.0;
d[n - 1] = 0.0;
for ( i = 1; i < n - 1; ++i )
{
- d[i] = 6.0 * ((f[i + 1] - f[i])
- / h[i] - (f[i] - f[i - 1]) / h[i - 1]);
+ d[i] = 6.0 * ((f[i + 2] - f[i + 1])
+ / h[i + 1] - (f[i + 1] - f[i]) / h[i]);
}
/*fprintf( stderr, "i a b c d\n" );
@@ -130,11 +130,11 @@ void Natural_Cubic_Spline( const real *h, const real *f,
for ( i = 1; i < n; ++i )
{
- coef[i - 1].d = (v[i] - v[i - 1]) / (6.0 * h[i - 1]);
+ coef[i - 1].d = (v[i] - v[i - 1]) / (6.0 * h[i]);
coef[i - 1].c = v[i] / 2.0;
- coef[i - 1].b = (f[i] - f[i - 1]) / h[i - 1] + h[i - 1]
+ coef[i - 1].b = (f[i + 1] - f[i]) / h[i] + h[i]
* (2.0 * v[i] + v[i - 1]) / 6.0;
- coef[i - 1].a = f[i];
+ coef[i - 1].a = f[i + 1];
}
sfree( a, "Natural_Cubic_Spline::a" );
@@ -163,27 +163,27 @@ void Complete_Cubic_Spline( const real *h, const real *f, real v0, real vlast,
a[0] = 0.0;
for ( i = 1; i < n; ++i )
{
- a[i] = h[i - 1];
+ a[i] = h[i];
}
- b[0] = 2.0 * h[0];
+ b[0] = 2.0 * h[1];
for ( i = 1; i < n; ++i )
{
- b[i] = 2.0 * (h[i - 1] + h[i]);
+ b[i] = 2.0 * (h[i] + h[i + 1]);
}
c[n - 1] = 0.0;
for ( i = 0; i < n - 1; ++i )
{
- c[i] = h[i];
+ c[i] = h[i + 1];
}
- d[0] = 6.0 * (f[1] - f[0]) / h[0] - 6.0 * v0;
- d[n - 1] = 6.0 * vlast - 6.0 * (f[n - 1] - f[n - 2] / h[n - 2]);
+ d[0] = 6.0 * (f[2] - f[1]) / h[1] - 6.0 * v0;
+ d[n - 1] = 6.0 * vlast - 6.0 * (f[n] - f[n - 1] / h[n - 1]);
for ( i = 1; i < n - 1; ++i )
{
- d[i] = 6.0 * ((f[i + 1] - f[i])
- / h[i] - (f[i] - f[i - 1]) / h[i - 1]);
+ d[i] = 6.0 * ((f[i + 2] - f[i + 1])
+ / h[i + 1] - (f[i + 1] - f[i]) / h[i]);
}
/*fprintf( stderr, "i a b c d\n" );
@@ -194,10 +194,10 @@ void Complete_Cubic_Spline( const real *h, const real *f, real v0, real vlast,
for ( i = 1; i < n; ++i )
{
- coef[i - 1].d = (v[i] - v[i - 1]) / (6.0 * h[i - 1]);
+ coef[i - 1].d = (v[i] - v[i - 1]) / (6.0 * h[i]);
coef[i - 1].c = v[i] / 2.0;
- coef[i - 1].b = (f[i] - f[i - 1]) / h[i - 1] + h[i - 1] * (2.0 * v[i] + v[i - 1]) / 6.0;
- coef[i - 1].a = f[i];
+ coef[i - 1].b = (f[i + 1] - f[i]) / h[i] + h[i] * (2.0 * v[i] + v[i - 1]) / 6.0;
+ coef[i - 1].a = f[i + 1];
}
sfree( a, "Complete_Cubic_Spline::a" );
@@ -337,14 +337,14 @@ void Make_LR_Lookup_Table( reax_system *system, control_params *control )
}
}
- Natural_Cubic_Spline( &h[1], &fh[1],
+ Natural_Cubic_Spline( h, fh,
&(LR[i][j].H[1]), control->tabulate + 1 );
// fprintf( stderr, "%-6s %-6s %-6s\n", "r", "h", "fh" );
// for( r = 1; r <= control->tabulate; ++r )
// fprintf( stderr, "%f %f %f\n", r * dr, h[r], fh[r] );
- Complete_Cubic_Spline( &h[1], &fvdw[1], v0_vdw, vlast_vdw,
+ Complete_Cubic_Spline( h, fvdw, v0_vdw, vlast_vdw,
&(LR[i][j].vdW[1]), control->tabulate + 1 );
// fprintf( stderr, "%-6s %-6s %-6s\n", "r", "h", "fvdw" );
@@ -352,7 +352,7 @@ void Make_LR_Lookup_Table( reax_system *system, control_params *control )
// fprintf( stderr, "%f %f %f\n", r * dr, h[r], fvdw[r] );
// fprintf( stderr, "v0_vdw: %f, vlast_vdw: %f\n", v0_vdw, vlast_vdw );
- Natural_Cubic_Spline( &h[1], &fCEvd[1],
+ Natural_Cubic_Spline( h, fCEvd,
&(LR[i][j].CEvd[1]), control->tabulate + 1 );
// fprintf( stderr, "%-6s %-6s %-6s\n", "r", "h", "fele" );
@@ -360,7 +360,7 @@ void Make_LR_Lookup_Table( reax_system *system, control_params *control )
// fprintf( stderr, "%f %f %f\n", r * dr, h[r], fele[r] );
// fprintf( stderr, "v0_ele: %f, vlast_ele: %f\n", v0_ele, vlast_ele );
- Complete_Cubic_Spline( &h[1], &fele[1], v0_ele, vlast_ele,
+ Complete_Cubic_Spline( h, fele, v0_ele, vlast_ele,
&(LR[i][j].ele[1]), control->tabulate + 1 );
// fprintf( stderr, "%-6s %-6s %-6s\n", "r", "h", "fele" );
@@ -368,7 +368,7 @@ void Make_LR_Lookup_Table( reax_system *system, control_params *control )
// fprintf( stderr, "%f %f %f\n", r * dr, h[r], fele[r] );
// fprintf( stderr, "v0_ele: %f, vlast_ele: %f\n", v0_ele, vlast_ele );
- Natural_Cubic_Spline( &h[1], &fCEclmb[1],
+ Natural_Cubic_Spline( h, fCEclmb,
&(LR[i][j].CEclmb[1]), control->tabulate + 1 );
}
}
--
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