From ad201bed6af8e8c58109bb12822927cc5cedfee8 Mon Sep 17 00:00:00 2001 From: Rob Date: Thu, 5 Dec 2019 11:44:16 -0500 Subject: [PATCH 01/10] modified JeongPeakWidth to include new Q_broad term as per https://doi.org/10.1107/S0108767391011327 --- src/diffpy/srreal/JeongPeakWidth.cpp | 21 +++++++++++++++++++-- 1 file changed, 19 insertions(+), 2 deletions(-) diff --git a/src/diffpy/srreal/JeongPeakWidth.cpp b/src/diffpy/srreal/JeongPeakWidth.cpp index 23d342ba..c672f458 100644 --- a/src/diffpy/srreal/JeongPeakWidth.cpp +++ b/src/diffpy/srreal/JeongPeakWidth.cpp @@ -38,6 +38,8 @@ JeongPeakWidth::JeongPeakWidth() : this, &JeongPeakWidth::getDelta2, &JeongPeakWidth::setDelta2); this->registerDoubleAttribute("qbroad", this, &JeongPeakWidth::getQbroad, &JeongPeakWidth::setQbroad); + this->registerDoubleAttribute("qbroad_new", + this, &JeongPeakWidth::getQbroad_new, &JeongPeakWidth::setQbroad_new); } @@ -69,7 +71,8 @@ double JeongPeakWidth::calculate(const BaseBondGenerator& bnds) const double corr = this->msdSharpeningRatio(r); // avoid calculating square root of negative value double fwhm = (corr <= 0) ? 0.0 : - (sqrt(corr) * this->DebyeWallerPeakWidth::calculate(bnds)); + (sqrt(corr) * this->DebyeWallerPeakWidth::calculate(bnds) + + pow(this->getQbroad_new()*r, 2)); return fwhm; } @@ -77,7 +80,8 @@ double JeongPeakWidth::calculate(const BaseBondGenerator& bnds) const double JeongPeakWidth::maxWidth(StructureAdapterPtr stru, double rmin, double rmax) const { - double maxwidth0 = this->DebyeWallerPeakWidth::maxWidth(stru, rmin, rmax); + double maxwidth0 = this->DebyeWallerPeakWidth::maxWidth(stru, rmin, rmax) + + pow(this->getQbroad_new()*r, 2); double maxmsdsharp = max( this->msdSharpeningRatio(rmin), this->msdSharpeningRatio(rmax)); @@ -118,6 +122,19 @@ const double& JeongPeakWidth::getQbroad() const } +const double& JeongPeakWidth::getQbroad_new() const +{ + return mqbroad_new; +} + + +void JeongPeakWidth::setQbroad_new(double qbroad_new) +{ + if (mqbroad_new != qbroad_new) mticker.click(); + mqbroad_new = qbroad_new; +} + + void JeongPeakWidth::setQbroad(double qbroad) { if (mqbroad != qbroad) mticker.click(); From 4ad990d1b112bafee71cf56d93cc65d0f4232372 Mon Sep 17 00:00:00 2001 From: Rob Date: Thu, 5 Dec 2019 12:25:03 -0500 Subject: [PATCH 02/10] fixed missing header changes --- src/diffpy/srreal/JeongPeakWidth.hpp | 4 ++++ src/tests/TestPDFCalculator.hpp | 3 +++ src/tests/TestPeakWidthModel.hpp | 5 +++++ 3 files changed, 12 insertions(+) diff --git a/src/diffpy/srreal/JeongPeakWidth.hpp b/src/diffpy/srreal/JeongPeakWidth.hpp index 96ccd44d..394e4ed4 100644 --- a/src/diffpy/srreal/JeongPeakWidth.hpp +++ b/src/diffpy/srreal/JeongPeakWidth.hpp @@ -49,6 +49,8 @@ class JeongPeakWidth : public DebyeWallerPeakWidth void setDelta2(double); const double& getQbroad() const; void setQbroad(double); + const double& getQbroad_new() const; + void setQbroad_new(double); private: @@ -56,6 +58,7 @@ class JeongPeakWidth : public DebyeWallerPeakWidth double mdelta1; double mdelta2; double mqbroad; + double mqbroad_new; // methods double msdSharpeningRatio(const double& r) const; @@ -71,6 +74,7 @@ class JeongPeakWidth : public DebyeWallerPeakWidth ar & mdelta1; ar & mdelta2; ar & mqbroad; + ar & mqbroad_new; } }; diff --git a/src/tests/TestPDFCalculator.hpp b/src/tests/TestPDFCalculator.hpp index 249aa72b..e2ff128a 100644 --- a/src/tests/TestPDFCalculator.hpp +++ b/src/tests/TestPDFCalculator.hpp @@ -55,15 +55,18 @@ class TestPDFCalculator : public CxxTest::TestSuite TS_ASSERT_EQUALS(0.0, jpw0->getDoubleAttr("delta1")); TS_ASSERT_EQUALS(0.0, jpw0->getDoubleAttr("delta2")); TS_ASSERT_EQUALS(0.0, jpw0->getDoubleAttr("qbroad")); + TS_ASSERT_EQUALS(0.0, jpw0->getDoubleAttr("qbroad_new")); JeongPeakWidth jpw; jpw.setDelta1(1.0); jpw.setDelta2(2.0); jpw.setQbroad(3.0); + jpw.setQbroad_new(4.0); mpdfc->setPeakWidthModel(jpw.clone()); const PeakWidthModelPtr& jpw1 = mpdfc->getPeakWidthModel(); TS_ASSERT_EQUALS(1.0, jpw1->getDoubleAttr("delta1")); TS_ASSERT_EQUALS(2.0, jpw1->getDoubleAttr("delta2")); TS_ASSERT_EQUALS(3.0, jpw1->getDoubleAttr("qbroad")); + TS_ASSERT_EQUALS(4.0, jpw1->getDoubleAttr("qbroad_new")); } diff --git a/src/tests/TestPeakWidthModel.hpp b/src/tests/TestPeakWidthModel.hpp index 8df43d37..09e3a2d3 100644 --- a/src/tests/TestPeakWidthModel.hpp +++ b/src/tests/TestPeakWidthModel.hpp @@ -88,9 +88,11 @@ class TestPeakWidthModel : public CxxTest::TestSuite mcjepw->setDelta1(0.1); mcjepw->setDelta2(0.2); mcjepw->setQbroad(0.3); + mcjepw->setQbroad_new(0.003); TS_ASSERT_EQUALS(0.1, mjepw->getDoubleAttr("delta1")); TS_ASSERT_EQUALS(0.2, mjepw->getDoubleAttr("delta2")); TS_ASSERT_EQUALS(0.3, mjepw->getDoubleAttr("qbroad")); + TS_ASSERT_EQUALS(0.003, mjepw->getDoubleAttr("qbroad_new")); } @@ -108,6 +110,7 @@ class TestPeakWidthModel : public CxxTest::TestSuite TS_ASSERT_DELTA(0.5 * w, mjepw->calculate(*bnds), meps); mcjepw->setDelta2(0); mcjepw->setQbroad(sqrt(3)); + mcjepw->setQbroad_new(sqrt(3)); TS_ASSERT_DELTA(2 * w, mjepw->calculate(*bnds), meps); } @@ -121,12 +124,14 @@ class TestPeakWidthModel : public CxxTest::TestSuite mcjepw->setDelta1(1.1); mcjepw->setDoubleAttr("delta2", 2.2); mcjepw->setDoubleAttr("qbroad", 0.03); + mcjepw->setDoubleAttr("qbroad_new", 0.003); PeakWidthModelPtr pwm2 = dumpandload(mjepw); JeongPeakWidth* cpwm2 = dynamic_cast(pwm2.get()); TS_ASSERT(cpwm2); TS_ASSERT_EQUALS(1.1, pwm2->getDoubleAttr("delta1")); TS_ASSERT_EQUALS(2.2, pwm2->getDoubleAttr("delta2")); TS_ASSERT_EQUALS(0.03, pwm2->getDoubleAttr("qbroad")); + TS_ASSERT_EQUALS(0.003, pwm2->getDoubleAttr("qbroad_new")); } From 66c89e1c31a418ce9167e51e2dce28726c11818b Mon Sep 17 00:00:00 2001 From: Rob Date: Thu, 5 Dec 2019 12:55:52 -0500 Subject: [PATCH 03/10] fixed minor issues --- src/diffpy/srreal/JeongPeakWidth.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/diffpy/srreal/JeongPeakWidth.cpp b/src/diffpy/srreal/JeongPeakWidth.cpp index c672f458..8aa6d9be 100644 --- a/src/diffpy/srreal/JeongPeakWidth.cpp +++ b/src/diffpy/srreal/JeongPeakWidth.cpp @@ -80,8 +80,7 @@ double JeongPeakWidth::calculate(const BaseBondGenerator& bnds) const double JeongPeakWidth::maxWidth(StructureAdapterPtr stru, double rmin, double rmax) const { - double maxwidth0 = this->DebyeWallerPeakWidth::maxWidth(stru, rmin, rmax) + - pow(this->getQbroad_new()*r, 2); + double maxwidth0 = this->DebyeWallerPeakWidth::maxWidth(stru, rmin, rmax); double maxmsdsharp = max( this->msdSharpeningRatio(rmin), this->msdSharpeningRatio(rmax)); From 2b94bcf399138ff028b11a798fa0b8a9b38abb6b Mon Sep 17 00:00:00 2001 From: Rob Date: Thu, 5 Dec 2019 13:02:38 -0500 Subject: [PATCH 04/10] fixed minor issues --- src/diffpy/srreal/JeongPeakWidth.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/diffpy/srreal/JeongPeakWidth.cpp b/src/diffpy/srreal/JeongPeakWidth.cpp index 8aa6d9be..4dee8602 100644 --- a/src/diffpy/srreal/JeongPeakWidth.cpp +++ b/src/diffpy/srreal/JeongPeakWidth.cpp @@ -85,7 +85,7 @@ double JeongPeakWidth::maxWidth(StructureAdapterPtr stru, this->msdSharpeningRatio(rmin), this->msdSharpeningRatio(rmax)); // if the sharpening factor is larger than 1 adjust the maximum width - double rv = maxwidth0 * sqrt(max(1.0, maxmsdsharp)); + double rv = maxwidth0 * sqrt(max(1.0, maxmsdsharp))+ pow(this->getQbroad_new()*rmax, 2); return rv; } From e2d019379d65470a3a0b389f8e58cff91721357b Mon Sep 17 00:00:00 2001 From: Rob Date: Thu, 5 Dec 2019 13:16:33 -0500 Subject: [PATCH 05/10] fixed minor issues --- src/tests/TestPeakWidthModel.hpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/tests/TestPeakWidthModel.hpp b/src/tests/TestPeakWidthModel.hpp index 09e3a2d3..95f28a68 100644 --- a/src/tests/TestPeakWidthModel.hpp +++ b/src/tests/TestPeakWidthModel.hpp @@ -88,11 +88,11 @@ class TestPeakWidthModel : public CxxTest::TestSuite mcjepw->setDelta1(0.1); mcjepw->setDelta2(0.2); mcjepw->setQbroad(0.3); - mcjepw->setQbroad_new(0.003); + mcjepw->setQbroad_new(0.4); TS_ASSERT_EQUALS(0.1, mjepw->getDoubleAttr("delta1")); TS_ASSERT_EQUALS(0.2, mjepw->getDoubleAttr("delta2")); TS_ASSERT_EQUALS(0.3, mjepw->getDoubleAttr("qbroad")); - TS_ASSERT_EQUALS(0.003, mjepw->getDoubleAttr("qbroad_new")); + TS_ASSERT_EQUALS(0.4, mjepw->getDoubleAttr("qbroad_new")); } @@ -110,7 +110,7 @@ class TestPeakWidthModel : public CxxTest::TestSuite TS_ASSERT_DELTA(0.5 * w, mjepw->calculate(*bnds), meps); mcjepw->setDelta2(0); mcjepw->setQbroad(sqrt(3)); - mcjepw->setQbroad_new(sqrt(3)); + mcjepw->setQbroad_new(0); TS_ASSERT_DELTA(2 * w, mjepw->calculate(*bnds), meps); } From 43dc44f3b90f80bc89515514eb75b509a40def0b Mon Sep 17 00:00:00 2001 From: Rob Date: Thu, 5 Dec 2019 13:39:35 -0500 Subject: [PATCH 06/10] fixed minor issues --- src/diffpy/srreal/JeongPeakWidth.cpp | 2 +- src/tests/TestPeakWidthModel.hpp | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/diffpy/srreal/JeongPeakWidth.cpp b/src/diffpy/srreal/JeongPeakWidth.cpp index 4dee8602..725a200b 100644 --- a/src/diffpy/srreal/JeongPeakWidth.cpp +++ b/src/diffpy/srreal/JeongPeakWidth.cpp @@ -30,7 +30,7 @@ using namespace std; // Constructors -------------------------------------------------------------- JeongPeakWidth::JeongPeakWidth() : - mdelta1(0.0), mdelta2(0.0), mqbroad(0.0) + mdelta1(0.0), mdelta2(0.0), mqbroad(0.0), mqbroad_new(0.0) { this->registerDoubleAttribute("delta1", this, &JeongPeakWidth::getDelta1, &JeongPeakWidth::setDelta1); diff --git a/src/tests/TestPeakWidthModel.hpp b/src/tests/TestPeakWidthModel.hpp index 95f28a68..c44ed663 100644 --- a/src/tests/TestPeakWidthModel.hpp +++ b/src/tests/TestPeakWidthModel.hpp @@ -84,7 +84,7 @@ class TestPeakWidthModel : public CxxTest::TestSuite void test_attributes() { TS_ASSERT_EQUALS(0, mdwpw->namesOfDoubleAttributes().size()); - TS_ASSERT_EQUALS(3, mjepw->namesOfDoubleAttributes().size()); + TS_ASSERT_EQUALS(4, mjepw->namesOfDoubleAttributes().size()); mcjepw->setDelta1(0.1); mcjepw->setDelta2(0.2); mcjepw->setQbroad(0.3); @@ -141,7 +141,7 @@ class TestPeakWidthModel : public CxxTest::TestSuite TS_ASSERT(mcnpw->hasDoubleAttr("width")); TS_ASSERT(mcnpw->hasDoubleAttr("bisowidth")); TS_ASSERT(mcnpw->hasDoubleAttr("uisowidth")); - TS_ASSERT_EQUALS(3, mcnpw->namesOfDoubleAttributes().size()); + TS_ASSERT_EQUALS(4, mcnpw->namesOfDoubleAttributes().size()); mccnpw->setWidth(0.1); TS_ASSERT_EQUALS(0.1, mcnpw->getDoubleAttr("width")); TS_ASSERT_EQUALS(0.1, mcnpw->maxWidth(dimer(), 0, 4)); From 5b42095dd2ee1d5d7f3b649007ed09946304320b Mon Sep 17 00:00:00 2001 From: Rob Date: Thu, 5 Dec 2019 13:47:40 -0500 Subject: [PATCH 07/10] fixed minor issues --- src/tests/TestPeakWidthModel.hpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tests/TestPeakWidthModel.hpp b/src/tests/TestPeakWidthModel.hpp index c44ed663..677a5c8f 100644 --- a/src/tests/TestPeakWidthModel.hpp +++ b/src/tests/TestPeakWidthModel.hpp @@ -141,7 +141,7 @@ class TestPeakWidthModel : public CxxTest::TestSuite TS_ASSERT(mcnpw->hasDoubleAttr("width")); TS_ASSERT(mcnpw->hasDoubleAttr("bisowidth")); TS_ASSERT(mcnpw->hasDoubleAttr("uisowidth")); - TS_ASSERT_EQUALS(4, mcnpw->namesOfDoubleAttributes().size()); + TS_ASSERT_EQUALS(3, mcnpw->namesOfDoubleAttributes().size()); mccnpw->setWidth(0.1); TS_ASSERT_EQUALS(0.1, mcnpw->getDoubleAttr("width")); TS_ASSERT_EQUALS(0.1, mcnpw->maxWidth(dimer(), 0, 4)); From 707bbc36564aad51998c4402810895112a18d7c2 Mon Sep 17 00:00:00 2001 From: Rob Date: Sun, 8 Dec 2019 21:52:32 -0500 Subject: [PATCH 08/10] changed 'qbroad_new' to 'qbroad_seperable' --- src/tests/TestPDFCalculator.hpp | 6 +++--- src/tests/TestPeakWidthModel.hpp | 10 +++++----- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/tests/TestPDFCalculator.hpp b/src/tests/TestPDFCalculator.hpp index e2ff128a..ff70c7ad 100644 --- a/src/tests/TestPDFCalculator.hpp +++ b/src/tests/TestPDFCalculator.hpp @@ -55,18 +55,18 @@ class TestPDFCalculator : public CxxTest::TestSuite TS_ASSERT_EQUALS(0.0, jpw0->getDoubleAttr("delta1")); TS_ASSERT_EQUALS(0.0, jpw0->getDoubleAttr("delta2")); TS_ASSERT_EQUALS(0.0, jpw0->getDoubleAttr("qbroad")); - TS_ASSERT_EQUALS(0.0, jpw0->getDoubleAttr("qbroad_new")); + TS_ASSERT_EQUALS(0.0, jpw0->getDoubleAttr("qbroad_seperable")); JeongPeakWidth jpw; jpw.setDelta1(1.0); jpw.setDelta2(2.0); jpw.setQbroad(3.0); - jpw.setQbroad_new(4.0); + jpw.setQbroad_seperable(4.0); mpdfc->setPeakWidthModel(jpw.clone()); const PeakWidthModelPtr& jpw1 = mpdfc->getPeakWidthModel(); TS_ASSERT_EQUALS(1.0, jpw1->getDoubleAttr("delta1")); TS_ASSERT_EQUALS(2.0, jpw1->getDoubleAttr("delta2")); TS_ASSERT_EQUALS(3.0, jpw1->getDoubleAttr("qbroad")); - TS_ASSERT_EQUALS(4.0, jpw1->getDoubleAttr("qbroad_new")); + TS_ASSERT_EQUALS(4.0, jpw1->getDoubleAttr("qbroad_seperable")); } diff --git a/src/tests/TestPeakWidthModel.hpp b/src/tests/TestPeakWidthModel.hpp index 677a5c8f..d42e0200 100644 --- a/src/tests/TestPeakWidthModel.hpp +++ b/src/tests/TestPeakWidthModel.hpp @@ -88,11 +88,11 @@ class TestPeakWidthModel : public CxxTest::TestSuite mcjepw->setDelta1(0.1); mcjepw->setDelta2(0.2); mcjepw->setQbroad(0.3); - mcjepw->setQbroad_new(0.4); + mcjepw->setQbroad_seperable(0.4); TS_ASSERT_EQUALS(0.1, mjepw->getDoubleAttr("delta1")); TS_ASSERT_EQUALS(0.2, mjepw->getDoubleAttr("delta2")); TS_ASSERT_EQUALS(0.3, mjepw->getDoubleAttr("qbroad")); - TS_ASSERT_EQUALS(0.4, mjepw->getDoubleAttr("qbroad_new")); + TS_ASSERT_EQUALS(0.4, mjepw->getDoubleAttr("qbroad_seperable")); } @@ -110,7 +110,7 @@ class TestPeakWidthModel : public CxxTest::TestSuite TS_ASSERT_DELTA(0.5 * w, mjepw->calculate(*bnds), meps); mcjepw->setDelta2(0); mcjepw->setQbroad(sqrt(3)); - mcjepw->setQbroad_new(0); + mcjepw->setQbroad_seperable(0); TS_ASSERT_DELTA(2 * w, mjepw->calculate(*bnds), meps); } @@ -124,14 +124,14 @@ class TestPeakWidthModel : public CxxTest::TestSuite mcjepw->setDelta1(1.1); mcjepw->setDoubleAttr("delta2", 2.2); mcjepw->setDoubleAttr("qbroad", 0.03); - mcjepw->setDoubleAttr("qbroad_new", 0.003); + mcjepw->setDoubleAttr("qbroad_seperable", 0.003); PeakWidthModelPtr pwm2 = dumpandload(mjepw); JeongPeakWidth* cpwm2 = dynamic_cast(pwm2.get()); TS_ASSERT(cpwm2); TS_ASSERT_EQUALS(1.1, pwm2->getDoubleAttr("delta1")); TS_ASSERT_EQUALS(2.2, pwm2->getDoubleAttr("delta2")); TS_ASSERT_EQUALS(0.03, pwm2->getDoubleAttr("qbroad")); - TS_ASSERT_EQUALS(0.003, pwm2->getDoubleAttr("qbroad_new")); + TS_ASSERT_EQUALS(0.003, pwm2->getDoubleAttr("qbroad_seperable")); } From ecd4044c495fbb6b9d0448b826804b9cb3be93f5 Mon Sep 17 00:00:00 2001 From: Rob Date: Sun, 8 Dec 2019 21:52:52 -0500 Subject: [PATCH 09/10] changed 'qbroad_new' to 'qbroad_seperable' --- src/diffpy/srreal/JeongPeakWidth.cpp | 20 ++++++++++---------- src/diffpy/srreal/JeongPeakWidth.hpp | 8 ++++---- 2 files changed, 14 insertions(+), 14 deletions(-) diff --git a/src/diffpy/srreal/JeongPeakWidth.cpp b/src/diffpy/srreal/JeongPeakWidth.cpp index 725a200b..7cd9679e 100644 --- a/src/diffpy/srreal/JeongPeakWidth.cpp +++ b/src/diffpy/srreal/JeongPeakWidth.cpp @@ -30,7 +30,7 @@ using namespace std; // Constructors -------------------------------------------------------------- JeongPeakWidth::JeongPeakWidth() : - mdelta1(0.0), mdelta2(0.0), mqbroad(0.0), mqbroad_new(0.0) + mdelta1(0.0), mdelta2(0.0), mqbroad(0.0), mqbroad_seperable(0.0) { this->registerDoubleAttribute("delta1", this, &JeongPeakWidth::getDelta1, &JeongPeakWidth::setDelta1); @@ -38,8 +38,8 @@ JeongPeakWidth::JeongPeakWidth() : this, &JeongPeakWidth::getDelta2, &JeongPeakWidth::setDelta2); this->registerDoubleAttribute("qbroad", this, &JeongPeakWidth::getQbroad, &JeongPeakWidth::setQbroad); - this->registerDoubleAttribute("qbroad_new", - this, &JeongPeakWidth::getQbroad_new, &JeongPeakWidth::setQbroad_new); + this->registerDoubleAttribute("qbroad_seperable", + this, &JeongPeakWidth::getQbroad_seperable, &JeongPeakWidth::setQbroad_seperable); } @@ -72,7 +72,7 @@ double JeongPeakWidth::calculate(const BaseBondGenerator& bnds) const // avoid calculating square root of negative value double fwhm = (corr <= 0) ? 0.0 : (sqrt(corr) * this->DebyeWallerPeakWidth::calculate(bnds) + - pow(this->getQbroad_new()*r, 2)); + pow(this->getQbroad_seperable()*r, 2)); return fwhm; } @@ -85,7 +85,7 @@ double JeongPeakWidth::maxWidth(StructureAdapterPtr stru, this->msdSharpeningRatio(rmin), this->msdSharpeningRatio(rmax)); // if the sharpening factor is larger than 1 adjust the maximum width - double rv = maxwidth0 * sqrt(max(1.0, maxmsdsharp))+ pow(this->getQbroad_new()*rmax, 2); + double rv = maxwidth0 * sqrt(max(1.0, maxmsdsharp))+ pow(this->getQbroad_seperable()*rmax, 2); return rv; } @@ -121,16 +121,16 @@ const double& JeongPeakWidth::getQbroad() const } -const double& JeongPeakWidth::getQbroad_new() const +const double& JeongPeakWidth::getQbroad_seperable() const { - return mqbroad_new; + return mqbroad_seperable; } -void JeongPeakWidth::setQbroad_new(double qbroad_new) +void JeongPeakWidth::setQbroad_seperable(double qbroad_seperable) { - if (mqbroad_new != qbroad_new) mticker.click(); - mqbroad_new = qbroad_new; + if (mqbroad_seperable != qbroad_seperable) mticker.click(); + mqbroad_seperable = qbroad_seperable; } diff --git a/src/diffpy/srreal/JeongPeakWidth.hpp b/src/diffpy/srreal/JeongPeakWidth.hpp index 394e4ed4..1acd9a19 100644 --- a/src/diffpy/srreal/JeongPeakWidth.hpp +++ b/src/diffpy/srreal/JeongPeakWidth.hpp @@ -49,8 +49,8 @@ class JeongPeakWidth : public DebyeWallerPeakWidth void setDelta2(double); const double& getQbroad() const; void setQbroad(double); - const double& getQbroad_new() const; - void setQbroad_new(double); + const double& getQbroad_seperable() const; + void setQbroad_seperable(double); private: @@ -58,7 +58,7 @@ class JeongPeakWidth : public DebyeWallerPeakWidth double mdelta1; double mdelta2; double mqbroad; - double mqbroad_new; + double mqbroad_seperable; // methods double msdSharpeningRatio(const double& r) const; @@ -74,7 +74,7 @@ class JeongPeakWidth : public DebyeWallerPeakWidth ar & mdelta1; ar & mdelta2; ar & mqbroad; - ar & mqbroad_new; + ar & mqbroad_seperable; } }; From 7dee2197bc1e0c1744179d8ef9915a0962c8ffde Mon Sep 17 00:00:00 2001 From: Rob Date: Sun, 8 Dec 2019 22:00:56 -0500 Subject: [PATCH 10/10] modified Travis CI config file to build a draft release --- .travis.yml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/.travis.yml b/.travis.yml index df6940fc..c7af470c 100644 --- a/.travis.yml +++ b/.travis.yml @@ -147,3 +147,7 @@ after_success: - cd $TRAVIS_BUILD_DIR - pip install $MYPIPFLAGS codecov - codecov + - +deploy: + - provider: releases + - draft: true