From 308dac68215162d0962da5d5e29a9caef4501221 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 11 May 2018 15:54:51 -0400
Subject: [PATCH] fix force->bounds() bug and remove dead code
---
src/USER-MISC/dihedral_table_cut.cpp | 20 ++++++++------------
1 file changed, 8 insertions(+), 12 deletions(-)
diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp
index ac3be2ebd6..7345bcdad1 100644
--- a/src/USER-MISC/dihedral_table_cut.cpp
+++ b/src/USER-MISC/dihedral_table_cut.cpp
@@ -25,9 +25,6 @@
#include <iostream>
#include <sstream>
-#include <math.h>
-#include <string.h>
-#include <stdlib.h>
#include "dihedral_table_cut.h"
#include "atom.h"
#include "neighbor.h"
@@ -459,18 +456,18 @@ void DihedralTableCut::compute(int eflag, int vflag)
{
int i1,i2,i3,i4,i,j,k,n,type;
- double edihedral,f1[3],f2[3],f3[3],f4[3];
+ double edihedral;
double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
double fphi,fpphi;
double r1mag2,r1,r2mag2,r2,r3mag2,r3;
double sb1,rb1,sb2,rb2,sb3,rb3,c0,r12c1;
double r12c2,costh12,costh13,costh23,sc1,sc2,s1,s2,c;
- double cosphi,phi,sinphi,a11,a22,a33,a12,a13,a23,sx1,sx2;
- double sx12,sy1,sy2,sy12,sz1,sz2,sz12,dphi1,dphi2,dphi3;
- double de_dihedral,t1,t2,t3,t4,cos2phi,cos3phi,bt1,bt2;
- double bt3,sumbte,db,sumbtf,at1,at2,at3,da,da1,da2,r1_0;
- double r3_0,dr1,dr2,tk1,tk2,s12,sin2;
- double dcosphidr[4][3],dphidr[4][3],dbonddr[3][4][3],dthetadr[2][4][3];
+ double phi,sinphi,a11,a22,a33,a12,a13,a23,sx1,sx2;
+ double sx12,sy1,sy2,sy12,sz1,sz2,sz12;
+ double t1,t2,t3,t4;
+ double da1,da2;
+ double s12,sin2;
+ double dcosphidr[4][3],dphidr[4][3],dthetadr[2][4][3];
double fabcd[4][3];
edihedral = 0.0;
@@ -582,7 +579,6 @@ void DihedralTableCut::compute(int eflag, int vflag)
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;
- cosphi = c;
double phil = acos(c);
phi = acos(c);
@@ -825,7 +821,7 @@ void DihedralTableCut::coeff(int narg, char **arg)
if (narg != 7) error->all(FLERR,"Incorrect args for dihedral coefficients");
if (!allocated) allocate();
int ilo,ihi;
- force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi);
+ force->bounds(FLERR,arg[0],atom->ndihedraltypes,ilo,ihi);
int count = 0;
--
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