- const int b0 = lincsd->task[th].b0;
- const int b1 = lincsd->task[th].b1;
-
- gmx::ArrayRef<const int> bla = lincsd->bla;
- gmx::ArrayRef<gmx::RVec> r = lincsd->tmpv;
- gmx::ArrayRef<const int> blnr = lincsd->blnr;
- gmx::ArrayRef<const int> blbnb = lincsd->blbnb;
- gmx::ArrayRef<const real> blc = lincsd->blc;
- gmx::ArrayRef<const real> blmf = lincsd->blmf;
- gmx::ArrayRef<const real> bllen = lincsd->bllen;
- gmx::ArrayRef<real> blcc = lincsd->tmpncc;
- gmx::ArrayRef<real> rhs1 = lincsd->tmp1;
- gmx::ArrayRef<real> rhs2 = lincsd->tmp2;
- gmx::ArrayRef<real> sol = lincsd->tmp3;
- gmx::ArrayRef<real> blc_sol = lincsd->tmp4;
- gmx::ArrayRef<real> mlambda = lincsd->mlambda;
- gmx::ArrayRef<const int> nlocat = lincsd->nlocat;
+ const int b0 = lincsd->task[th].b0;
+ const int b1 = lincsd->task[th].b1;
+
+ gmx::ArrayRef<const AtomPair> atoms = lincsd->atoms;
+ gmx::ArrayRef<gmx::RVec> r = lincsd->tmpv;
+ gmx::ArrayRef<const int> blnr = lincsd->blnr;
+ gmx::ArrayRef<const int> blbnb = lincsd->blbnb;
+ gmx::ArrayRef<const real> blc = lincsd->blc;
+ gmx::ArrayRef<const real> blmf = lincsd->blmf;
+ gmx::ArrayRef<const real> bllen = lincsd->bllen;
+ gmx::ArrayRef<real> blcc = lincsd->tmpncc;
+ gmx::ArrayRef<real> rhs1 = lincsd->tmp1;
+ gmx::ArrayRef<real> rhs2 = lincsd->tmp2;
+ gmx::ArrayRef<real> sol = lincsd->tmp3;
+ gmx::ArrayRef<real> blc_sol = lincsd->tmp4;
+ gmx::ArrayRef<real> mlambda = lincsd->mlambda;
+ gmx::ArrayRef<const int> nlocat = lincsd->nlocat;