diff options
Diffstat (limited to 'externals/grill/vasp/source/vasp.cpp')
| -rw-r--r-- | externals/grill/vasp/source/vasp.cpp | 24 |
1 files changed, 16 insertions, 8 deletions
diff --git a/externals/grill/vasp/source/vasp.cpp b/externals/grill/vasp/source/vasp.cpp index 35bbc5a2..efb3b7a6 100644 --- a/externals/grill/vasp/source/vasp.cpp +++ b/externals/grill/vasp/source/vasp.cpp @@ -8,6 +8,7 @@ WARRANTIES, see the file, "license.txt," in this distribution. */ +#include "main.h" #include "classes.h" #include "util.h" #include "buflib.h" @@ -233,24 +234,31 @@ VBuffer *Vasp::Buffer(I ix) const } // generate Vasp list of buffer references -flext::AtomList *Vasp::MakeList(BL withvasp) +V Vasp::MakeList(flext::AtomList &ret,BL withvasp) const { I voffs = withvasp?1:0; I needed = voffs+1+Vectors()*3; - flext::AtomList *ret = new flext::AtomList(needed); + ret(needed); if(withvasp) - flext::SetSymbol((*ret)[0],vasp_base::sym_vasp); // VASP + flext::SetSymbol(ret[0],vasp_base::sym_vasp); // VASP - flext::SetInt((*ret)[voffs],frames); // frames + flext::SetInt(ret[voffs],frames); // frames for(I ix = 0; ix < Vectors(); ++ix) { - Ref &r = Vector(ix); - flext::SetSymbol((*ret)[voffs+1+ix*3],r.Symbol().Symbol()); // buf - flext::SetInt((*ret)[voffs+2+ix*3],r.Offset()); // offs - flext::SetInt((*ret)[voffs+3+ix*3],r.Channel()); // chn + const Ref &r = Vector(ix); + flext::SetSymbol(ret[voffs+1+ix*3],r.Symbol().Symbol()); // buf + flext::SetInt(ret[voffs+2+ix*3],r.Offset()); // offs + flext::SetInt(ret[voffs+3+ix*3],r.Channel()); // chn } +} + +// generate Vasp list of buffer references +flext::AtomList *Vasp::MakeList(BL withvasp) const +{ + flext::AtomList *ret = new flext::AtomList; + MakeList(*ret,withvasp); return ret; } |