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Diffstat (limited to 'externals/grill/vasp/source/ops_qminmax.cpp')
-rw-r--r--externals/grill/vasp/source/ops_qminmax.cpp125
1 files changed, 74 insertions, 51 deletions
diff --git a/externals/grill/vasp/source/ops_qminmax.cpp b/externals/grill/vasp/source/ops_qminmax.cpp
index f834c2c3..2e2bcc30 100644
--- a/externals/grill/vasp/source/ops_qminmax.cpp
+++ b/externals/grill/vasp/source/ops_qminmax.cpp
@@ -28,33 +28,41 @@ WARRANTIES, see the file, "license.txt," in this distribution.
\param inlet set - vasp to be stored
\retval outlet float - minimum sample value
- \todo Should we provide a cmdln default vasp?
- \todo Should we inhibit output for invalid vasps?
\remark Returns 0 for a vasp with 0 frames
*/
class vasp_qmin:
- public vasp_unop
+ public vasp_op
{
- FLEXT_HEADER(vasp_qmin,vasp_unop)
+ FLEXT_HEADER(vasp_qmin,vasp_op)
public:
- vasp_qmin(): vasp_unop(true,XletCode(xlet::tp_float,0)) {}
+ vasp_qmin() {
+ AddInAnything();
+ AddOutList();
+ }
- virtual Vasp *do_opt(OpParam &p)
+ virtual F do_opt(OpParam &p,CVasp &v)
{
p.norm.minmax = BIG;
- CVasp cref(ref);
- Vasp *ret = VaspOp::m_qmin(p,cref);
- if(p.norm.minmax == BIG) p.norm.minmax = 0;
- return ret;
+ Vasp *ret = VaspOp::m_qmin(p,v);
+ delete ret;
+ return p.norm.minmax == BIG?0:p.norm.minmax;
}
- virtual Vasp *tx_work()
+ virtual V m_bang()
{
- OpParam p(thisName(),0);
- Vasp *ret = do_opt(p);
- ToOutFloat(1,p.norm.minmax);
- return ret;
+ if(!ref.Ok()) return;
+
+ AtomList ret(ref.Vectors());
+ OpParam p(thisName(),0);
+
+ for(I i = 0; i < ret.Count(); ++i) {
+ Vasp vasp(ref.Frames(),ref.Vector(i));
+ CVasp ref(vasp);
+ F v = do_opt(p,ref);
+ SetFloat(ret[i],v);
+ }
+ ToOutList(0,ret);
}
virtual V m_help() { post("%s - Get a vasp's minimum sample value",thisName()); }
@@ -70,7 +78,7 @@ FLEXT_LIB("vasp, vasp.min?",vasp_qmin)
\param inlet vasp - is stored and output triggered
\param inlet bang - triggers output
\param inlet set - vasp to be stored
- \retval outlet float - minimum sample value
+ \retval outlet float - minimum absolute sample value
\todo Should we provide a cmdln default vasp?
\todo Should we inhibit output for invalid vasps?
@@ -81,15 +89,14 @@ class vasp_qamin:
{
FLEXT_HEADER(vasp_qamin,vasp_qmin)
public:
- virtual Vasp *do_opt(OpParam &p)
+ virtual F do_opt(OpParam &p,CVasp &v)
{
p.norm.minmax = BIG;
- CVasp cref(ref);
- Vasp *ret = VaspOp::m_qamin(p,cref);
- if(p.norm.minmax == BIG) p.norm.minmax = 0;
- return ret;
+ Vasp *ret = VaspOp::m_qmin(p,v);
+ delete ret;
+ return p.norm.minmax == BIG?0:p.norm.minmax;
}
-
+
virtual V m_help() { post("%s - Get a vasp's minimum absolute sample value",thisName()); }
};
@@ -104,7 +111,7 @@ FLEXT_LIB("vasp, vasp.amin?",vasp_qamin)
\param inlet vasp - is stored and output triggered
\param inlet bang - triggers output
\param inlet set - vasp to be stored
- \retval outlet float - minimum sample value
+ \retval outlet float - maximum sample value
\todo Should we provide a cmdln default vasp?
\todo Should we inhibit output for invalid vasps?
@@ -115,13 +122,12 @@ class vasp_qmax:
{
FLEXT_HEADER(vasp_qmax,vasp_qmin)
public:
- virtual Vasp *do_opt(OpParam &p)
+ virtual F do_opt(OpParam &p,CVasp &v)
{
p.norm.minmax = -BIG;
- CVasp cref(ref);
- Vasp *ret = VaspOp::m_qmax(p,cref);
- if(p.norm.minmax == -BIG) p.norm.minmax = 0;
- return ret;
+ Vasp *ret = VaspOp::m_qmax(p,v);
+ delete ret;
+ return p.norm.minmax == -BIG?0:p.norm.minmax;
}
virtual V m_help() { post("%s - Get a vasp's maximum sample value",thisName()); }
@@ -138,7 +144,7 @@ FLEXT_LIB("vasp, vasp.max?",vasp_qmax)
\param inlet vasp - is stored and output triggered
\param inlet bang - triggers output
\param inlet set - vasp to be stored
- \retval outlet float - minimum sample value
+ \retval outlet float - maximum absolute sample value
\todo Should we provide a cmdln default vasp?
\todo Should we inhibit output for invalid vasps?
@@ -149,11 +155,12 @@ class vasp_qamax:
{
FLEXT_HEADER(vasp_qamax,vasp_qmax)
public:
- virtual Vasp *do_opt(OpParam &p)
+ virtual F do_opt(OpParam &p,CVasp &v)
{
p.norm.minmax = 0;
- CVasp cref(ref);
- return VaspOp::m_qamax(p,cref);
+ Vasp *ret = VaspOp::m_qamax(p,v);
+ delete ret;
+ return p.norm.minmax;
}
virtual V m_help() { post("%s - Get a vasp's maximum absolute sample value",thisName()); }
@@ -171,35 +178,50 @@ FLEXT_LIB("vasp, vasp.amax?",vasp_qamax)
\param inlet vasp - is stored and output triggered
\param inlet bang - triggers output
\param inlet set - vasp to be stored
- \retval outlet float - minimum sample value
+ \retval outlet list - minimum radius value per complex vector pair
\todo Should we provide a cmdln default vasp?
\todo Should we inhibit output for invalid vasps?
\remark Returns 0 for a vasp with 0 frames
*/
class vasp_qrmin:
- public vasp_unop
+ public vasp_op
{
- FLEXT_HEADER(vasp_qrmin,vasp_unop)
-
+ FLEXT_HEADER(vasp_qrmin,vasp_op)
public:
- vasp_qrmin(): vasp_unop(true,XletCode(xlet::tp_float,0)) {}
+ vasp_qrmin() {
+ AddInAnything();
+ AddOutList();
+ }
- virtual Vasp *do_opt(OpParam &p)
+ virtual F do_opt(OpParam &p,CVasp &v)
{
p.norm.minmax = BIG;
- CVasp cref(ref);
- Vasp *ret = VaspOp::m_qrmin(p,cref);
- if(p.norm.minmax == BIG) p.norm.minmax = 0;
- return ret;
+ Vasp *ret = VaspOp::m_qrmin(p,v);
+ delete ret;
+ return sqrt(p.norm.minmax == BIG?0:p.norm.minmax);
}
- virtual Vasp *tx_work()
+ virtual V m_bang()
{
- OpParam p(thisName(),0);
- Vasp *ret = do_opt(p);
- ToOutFloat(1,sqrt(p.norm.minmax));
- return ret;
+ if(!ref.Ok()) return;
+
+ AtomList ret(ref.Vectors()/2);
+ OpParam p(thisName(),0);
+
+ for(I i = 0; i < ret.Count(); ++i) {
+ Vasp vasp(ref.Frames(),ref.Vector(i*2));
+ vasp.AddVector(ref.Vector(i*2+1));
+ CVasp ref(vasp);
+ F v = do_opt(p,ref);
+ SetFloat(ret[i],v);
+ }
+
+ if(ref.Vectors()%2) {
+ post("%s - omitting dangling vector of complex pairs",thisName());
+ }
+
+ ToOutList(0,ret);
}
virtual V m_help() { post("%s - Get a vasp's minimum complex radius",thisName()); }
@@ -216,7 +238,7 @@ FLEXT_LIB("vasp, vasp.rmin?",vasp_qrmin)
\param inlet vasp - is stored and output triggered
\param inlet bang - triggers output
\param inlet set - vasp to be stored
- \retval outlet float - minimum sample value
+ \retval outlet float - maximum radius value per complex vector pair
\todo Should we provide a cmdln default vasp?
\todo Should we inhibit output for invalid vasps?
@@ -227,11 +249,12 @@ class vasp_qrmax:
{
FLEXT_HEADER(vasp_qrmax,vasp_qrmin)
public:
- virtual Vasp *do_opt(OpParam &p)
+ virtual F do_opt(OpParam &p,CVasp &v)
{
p.norm.minmax = 0;
- CVasp cref(ref);
- return VaspOp::m_qrmax(p,cref);
+ Vasp *ret = VaspOp::m_qrmax(p,v);
+ delete ret;
+ return sqrt(p.norm.minmax);
}
virtual V m_help() { post("%s - Get a vasp's maximum complex radius",thisName()); }
generated by cgit v1.2.1 (git 2.18.0) at 2024-07-03 18:16:01 +0000