
KryoMol
Source (link to git-repo or to original if based on someone elses unmodified work): Add the source-code for this project on opencode.net
KryoMol is a KParts based program for analysis and visualization of chemical data. Currently it can read many quantum chemical formats (Gaussian03/09, NwChem, CFOUR, CPMD...) and 3D structures (mol,xyz...). Experimentally it can display also 1D NMR and JCAMP-DX spectra.
11 years ago
0.7.1
-Gaussian09 support
0.7.0
-KDE4 first version
11 years ago
0.7.1
-Gaussian09 support
0.7.0
-KDE4 first version
bitcrazy
11 years ago
/usr/src/packages/BUILD/kryomol-0.7.1/src/kryonmr/kryonmr/spectralwidget.h:38: error: forward declaration of ‘struct QwtScaleDraw’
/usr/src/packages/BUILD/kryomol-0.7.1/src/kryonmr/kryonmr/spectralwidget.cpp:64: error: invalid use of incomplete type ‘struct QwtLinearScaleEngine’
/usr/src/packages/BUILD/kryomol-0.7.1/src/kryonmr/kryonmr/spectralwidget.h:39: error: forward declaration of ‘struct QwtLinearScaleEngine’
/usr/src/packages/BUILD/kryomol-0.7.1/src/kryonmr/kryonmr/spectralwidget.cpp: In member function ‘void SpectralWidget::InitMenus()’:
etc.etc.
openSUSE 11.2
KDE 4.4.2
Qt 4.6.2
Any suggestions?
m0nk
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ijon45
11 years ago
define the CPLUS_INCLUDE PATH before compiling as
export CPLUS_INCLUDE_PATH=/usr/include/qwt
and it should work
I will try to improve qwt detection for next version
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bitcrazy
11 years ago
m0nk
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ijon45
11 years ago
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bitcrazy
12 years ago
configure spits out the following error:
checking GL/gl.h usability... yes
checking GL/gl.h presence... yes
checking for GL/gl.h... yes
checking for glEnable in -lGL... no
configure: error: lacking proper OpenGL support
I've Mesa 7.0.1 installed, but the ATI 8.4 drivers, too.
Any suggestions?
Greetings
m0nk
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ijon45
12 years ago
Strange, have you tried to compile a simpler OpengL example
Nevertheless the autconf/automake stuff has been changed for 0.6.7, you can download a pre version at
http://galileo.usc.es/~armando/software/kryomol/kryomol-0.6.7-pre.tar.gz
If you still have problems tell me what distro are you using and I will try to prepare a binary package.
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m0nk
12 years ago
0.6.7-pre works, if --with-extra-libs is provided.
Greetings
m0nk
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thwalls
14 years ago
[root@localhost thwalls]# '/home/thwalls/kryomol-0.6.3/configure'
checking build system type... i686-pc-linux-gnu
checking host system type... i686-pc-linux-gnu
checking target system type... i686-pc-linux-gnu
checking for a BSD-compatible install... /usr/bin/install -c
checking for -p flag to install... yes
checking whether build environment is sane... yes
checking for gawk... gawk
checking whether make sets $(MAKE)... yes
configure: error: source directory already configured; run "make distclean" there first
[root@localhost thwalls]# cd kryomol-0.6.3
[root@localhost kryomol-0.6.3]# make
make all-recursive
make[1]: Entering directory `/home/thwalls/kryomol-0.6.3'
Making all in doc
make[2]: Entering directory `/home/thwalls/kryomol-0.6.3/doc'
Making all in .
make[3]: Entering directory `/home/thwalls/kryomol-0.6.3/doc'
make[3]: Nothing to be done for `all-am'.
make[3]: Leaving directory `/home/thwalls/kryomol-0.6.3/doc'
Making all in en
make[3]: Entering directory `/home/thwalls/kryomol-0.6.3/doc/en'
make[3]: Nothing to be done for `all'.
make[3]: Leaving directory `/home/thwalls/kryomol-0.6.3/doc/en'
make[2]: Leaving directory `/home/thwalls/kryomol-0.6.3/doc'
Making all in po
make[2]: Entering directory `/home/thwalls/kryomol-0.6.3/po'
make[2]: Nothing to be done for `all'.
make[2]: Leaving directory `/home/thwalls/kryomol-0.6.3/po'
Making all in src
make[2]: Entering directory `/home/thwalls/kryomol-0.6.3/src'
Making all in 3dparty
make[3]: Entering directory `/home/thwalls/kryomol-0.6.3/src/3dparty'
Making all in gl2tops
make[4]: Entering directory `/home/thwalls/kryomol-0.6.3/src/3dparty/gl2tops'
make[4]: Nothing to be done for `all'.
make[4]: Leaving directory `/home/thwalls/kryomol-0.6.3/src/3dparty/gl2tops'
make[4]: Entering directory `/home/thwalls/kryomol-0.6.3/src/3dparty'
make[4]: Nothing to be done for `all-am'.
make[4]: Leaving directory `/home/thwalls/kryomol-0.6.3/src/3dparty'
make[3]: Leaving directory `/home/thwalls/kryomol-0.6.3/src/3dparty'
Making all in tools
make[3]: Entering directory `/home/thwalls/kryomol-0.6.3/src/tools'
make[3]: Nothing to be done for `all'.
make[3]: Leaving directory `/home/thwalls/kryomol-0.6.3/src/tools'
Making all in kryonmr
make[3]: Entering directory `/home/thwalls/kryomol-0.6.3/src/kryonmr'
Making all in kryonmr
make[4]: Entering directory `/home/thwalls/kryomol-0.6.3/src/kryonmr/kryonmr'
Making all in kryonmrparsers
make[5]: Entering directory `/home/thwalls/kryomol-0.6.3/src/kryonmr/kryonmr/kryonmrparsers'
make[5]: Nothing to be done for `all'.
make[5]: Leaving directory `/home/thwalls/kryomol-0.6.3/src/kryonmr/kryonmr/kryonmrparsers'
Making all in wavelets
make[5]: Entering directory `/home/thwalls/kryomol-0.6.3/src/kryonmr/kryonmr/wavelets'
make[5]: Nothing to be done for `all'.
make[5]: Leaving directory `/home/thwalls/kryomol-0.6.3/src/kryonmr/kryonmr/wavelets'
make[5]: Entering directory `/home/thwalls/kryomol-0.6.3/src/kryonmr/kryonmr'
if /bin/sh ../../../libtool --silent --tag=CXX --mode=compile g++ -DHAVE_CONFIG_H -I. -I/home/thwalls/kryomol-0.6.3/src/kryonmr/kryonmr -I../../.. -I/home/thwalls/kryomol-0.6.3/src/kryonmr/kryonmr/kryonmrparsers -I/home/thwalls/kryomol-0.6.3/src/tools -I/usr/lib/qt3//include -I/usr/X11R6/include -DQT_THREAD_SUPPORT -D_REENTRANT -fexceptions -Wnon-virtual-dtor -Wno-long-long -Wundef -ansi -D_XOPEN_SOURCE=500 -D_BSD_SOURCE -Wcast-align -Wconversion -Wchar-subscripts -Wall -W -Wpointer-arith -Wwrite-strings -O2 -Wformat-security -Wmissing-format-attribute -fno-exceptions -fno-check-new -fno-common -MT libkryonmr_la-spectralwidget.lo -MD -MP -MF ".deps/libkryonmr_la-spectralwidget.Tpo" -c -o libkryonmr_la-spectralwidget.lo `test -f 'spectralwidget.cpp' || echo '/home/thwalls/kryomol-0.6.3/src/kryonmr/kryonmr/'`spectralwidget.cpp; \
then mv -f ".deps/libkryonmr_la-spectralwidget.Tpo" ".deps/libkryonmr_la-spectralwidget.Plo"; else rm -f ".deps/libkryonmr_la-spectralwidget.Tpo"; exit 1; fi
spectralwidget.cpp:34:27: error: qwt/qwt_scale.h: No such file or directory
spectralwidget.cpp: In constructor 'SpectralWidget::SpectralWidget(QWidget*, const char*)':
spectralwidget.cpp:55: error: invalid use of undefined type 'struct QwtScale'
spectralwidget.h:33: error: forward declaration of 'struct QwtScale'
spectralwidget.cpp: At global scope:
spectralwidget.cpp:88: warning: unused parameter 'e'
spectralwidget.cpp: In member function 'void SpectralWidget::Draw(QPainter*, const QRect&, bool)':
spectralwidget.cpp:120: error: invalid use of undefined type 'struct QwtScale'
spectralwidget.h:33: error: forward declaration of 'struct QwtScale'
spectralwidget.cpp: At global scope:
spectralwidget.cpp:130: warning: unused parameter 'e'
spectralwidget.cpp: In member function 'void SpectralWidget::UpdateDrawingRect(const QRect&, bool)':
spectralwidget.cpp:139: error: expected type-specifier before 'QwtScaleDraw'
spectralwidget.cpp:139: error: expected `>' before 'QwtScaleDraw'
spectralwidget.cpp:139: error: expected `(' before 'QwtScaleDraw'
spectralwidget.cpp:139: error: 'QwtScaleDraw' was not declared in this scope
spectralwidget.cpp:139: error: expected primary-expression before '>' token
spectralwidget.cpp:139: error: invalid use of undefined type 'struct QwtScale'
spectralwidget.h:33: error: forward declaration of 'struct QwtScale'
spectralwidget.cpp:139: error: 'QwtScaleDraw' is not a class or namespace
spectralwidget.cpp:139: error: expected `)' before ';' token
spectralwidget.cpp: In member function 'void SpectralWidget::OpenFile(QString)':
spectralwidget.cpp:213: error: expected type-specifier before 'QwtScaleDraw'
spectralwidget.cpp:213: error: expected `>' before 'QwtScaleDraw'
spectralwidget.cpp:213: error: expected `(' before 'QwtScaleDraw'
spectralwidget.cpp:213: error: 'QwtScaleDraw' was not declared in this scope
spectralwidget.cpp:213: error: expected primary-expression before '>' token
spectralwidget.cpp:213: error: invalid use of undefined type 'struct QwtScale'
spectralwidget.h:33: error: forward declaration of 'struct QwtScale'
spectralwidget.cpp:213: error: expected `)' before ';' token
spectralwidget.cpp:215: error: expected type-specifier before 'QwtScaleDraw'
spectralwidget.cpp:215: error: expected `>' before 'QwtScaleDraw'
spectralwidget.cpp:215: error: expected `(' before 'QwtScaleDraw'
spectralwidget.cpp:215: error: expected primary-expression before '>' token
spectralwidget.cpp:215: error: invalid use of undefined type 'struct QwtScale'
spectralwidget.h:33: error: forward declaration of 'struct QwtScale'
spectralwidget.cpp:215: error: 'QwtScaleDraw' is not a class or namespace
spectralwidget.cpp:215: error: expected `)' before ';' token
spectralwidget.cpp: At global scope:
spectralwidget.cpp:244: warning: unused parameter 'url'
spectralwidget.cpp: In member function 'virtual void SpectralWidget::mouseReleaseEvent(QMouseEvent*)':
spectralwidget.cpp:395: error: expected type-specifier before 'QwtScaleDraw'
spectralwidget.cpp:395: error: expected `>' before 'QwtScaleDraw'
spectralwidget.cpp:395: error: expected `(' before 'QwtScaleDraw'
spectralwidget.cpp:395: error: 'QwtScaleDraw' was not declared in this scope
spectralwidget.cpp:395: error: expected primary-expression before '>' token
spectralwidget.cpp:395: error: invalid use of undefined type 'struct QwtScale'
spectralwidget.h:33: error: forward declaration of 'struct QwtScale'
spectralwidget.cpp:395: error: expected `)' before ';' token
spectralwidget.cpp: In member function 'void SpectralWidget::OnFull()':
spectralwidget.cpp:505: error: expected type-specifier before 'QwtScaleDraw'
spectralwidget.cpp:505: error: expected `>' before 'QwtScaleDraw'
spectralwidget.cpp:505: error: expected `(' before 'QwtScaleDraw'
spectralwidget.cpp:505: error: 'QwtScaleDraw' was not declared in this scope
spectralwidget.cpp:505: error: expected primary-expression before '>' token
spectralwidget.cpp:505: error: invalid use of undefined type 'struct QwtScale'
spectralwidget.h:33: error: forward declaration of 'struct QwtScale'
spectralwidget.cpp:505: error: expected `)' before ';' token
spectralwidget.cpp: In member function 'void SpectralWidget::OnLeft()':
spectralwidget.cpp:534: error: expected type-specifier before 'QwtScaleDraw'
spectralwidget.cpp:534: error: expected `>' before 'QwtScaleDraw'
spectralwidget.cpp:534: error: expected `(' before 'QwtScaleDraw'
spectralwidget.cpp:534: error: 'QwtScaleDraw' was not declared in this scope
spectralwidget.cpp:534: error: expected primary-expression before '>' token
spectralwidget.cpp:534: error: invalid use of undefined type 'struct QwtScale'
spectralwidget.h:33: error: forward declaration of 'struct QwtScale'
spectralwidget.cpp:534: error: expected `)' before ';' token
spectralwidget.cpp: In member function 'void SpectralWidget::OnRight()':
spectralwidget.cpp:544: error: expected type-specifier before 'QwtScaleDraw'
spectralwidget.cpp:544: error: expected `>' before 'QwtScaleDraw'
spectralwidget.cpp:544: error: expected `(' before 'QwtScaleDraw'
spectralwidget.cpp:544: error: 'QwtScaleDraw' was not declared in this scope
spectralwidget.cpp:544: error: expected primary-expression before '>' token
spectralwidget.cpp:544: error: invalid use of undefined type 'struct QwtScale'
spectralwidget.h:33: error: forward declaration of 'struct QwtScale'
spectralwidget.cpp:544: error: expected `)' before ';' token
spectralwidget.cpp: In member function 'void SpectralWidget::OnFT()':
spectralwidget.cpp:697: error: expected type-specifier before 'QwtScaleDraw'
spectralwidget.cpp:697: error: expected `>' before 'QwtScaleDraw'
spectralwidget.cpp:697: error: expected `(' before 'QwtScaleDraw'
spectralwidget.cpp:697: error: 'QwtScaleDraw' was not declared in this scope
spectralwidget.cpp:697: error: expected primary-expression before '>' token
spectralwidget.cpp:697: error: invalid use of undefined type 'struct QwtScale'
spectralwidget.h:33: error: forward declaration of 'struct QwtScale'
spectralwidget.cpp:697: error: expected `)' before ';' token
spectralwidget.cpp: In member function 'void SpectralWidget::OnZeroFill(int)':
spectralwidget.cpp:745: error: expected type-specifier before 'QwtScaleDraw'
spectralwidget.cpp:745: error: expected `>' before 'QwtScaleDraw'
spectralwidget.cpp:745: error: expected `(' before 'QwtScaleDraw'
spectralwidget.cpp:745: error: 'QwtScaleDraw' was not declared in this scope
spectralwidget.cpp:745: error: expected primary-expression before '>' token
spectralwidget.cpp:745: error: invalid use of undefined type 'struct QwtScale'
spectralwidget.h:33: error: forward declaration of 'struct QwtScale'
spectralwidget.cpp:745: error: expected `)' before ';' token
spectralwidget.cpp: In member function 'void SpectralWidget::GetImage(QImage&, int, int)':
spectralwidget.cpp:760: error: expected type-specifier before 'QwtScaleDraw'
spectralwidget.cpp:760: error: expected `>' before 'QwtScaleDraw'
spectralwidget.cpp:760: error: expected `(' before 'QwtScaleDraw'
spectralwidget.cpp:760: error: 'QwtScaleDraw' was not declared in this scope
spectralwidget.cpp:760: error: expected primary-expression before '>' token
spectralwidget.cpp:760: error: invalid use of undefined type 'struct QwtScale'
spectralwidget.h:33: error: forward declaration of 'struct QwtScale'
spectralwidget.cpp:760: error: expected `)' before ';' token
make[5]: *** [libkryonmr_la-spectralwidget.lo] Error 1
make[5]: Leaving directory `/home/thwalls/kryomol-0.6.3/src/kryonmr/kryonmr'
make[4]: *** [all-recursive] Error 1
make[4]: Leaving directory `/home/thwalls/kryomol-0.6.3/src/kryonmr/kryonmr'
make[3]: *** [all-recursive] Error 1
make[3]: Leaving directory `/home/thwalls/kryomol-0.6.3/src/kryonmr'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory `/home/thwalls/kryomol-0.6.3/src'
make[1]: *** [all-recursive] Error 1
make[1]: Leaving directory `/home/thwalls/kryomol-0.6.3'
make: *** [all] Error 2
I just don't get what I'm doing wrong here, any tips????
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ijon45
14 years ago
So, for instance if qwt headers are under /usr/local/include
export CPLUS_INCLUDE_PATH=/usr/local/include:$CPLUS_INCLUDE_PATH
and then ./configure && make && make install
Note that some binary packages are available on the home page of the project.
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surion
14 years ago
Compiling qwt 4.2.0 from sources is a bit troublesome, you need to install it manually and above all it seems that *.h files need to be in qwt directory... :/
Programme looks very nice but it has too few features to be competitive with molden or so. Please, continue working on this app. :)
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ijon45
14 years ago
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gohanz
15 years ago
http://www.slacky.it/
http://www.slacky.it/index.php?option=com_remository&Itemid=1&func=fileinfo&filecatid=989&parent=category
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gohanz
15 years ago
, but i have two problem.
1)The main Windows under menu file, i have only two voices ( Open / Close ).
Where is the (New) voice?
2)Kryomol make one menu named "Chemistry". It's no standard menu on Kde, for me it's better that the Kryomol voice is under Edutainment/science!!
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ijon45
15 years ago
Respect to the menu question I have to consider it this is the right option, since some chemistry applications prefer to register under Chemistry. Take into account that these are quite specialized applications. xdrawchem and qtiplot register under Sciences which is likely the better option.
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gohanz
15 years ago
if /bin/sh ../../../libtool --silent --mode=compile --tag=CXX i486-slackware-linux-g++ -DHAVE_CONFIG_H -I. -I. -I../../.. -I/opt/kde/include -I/usr/lib/qt/include -I/usr/X11R6/include -DQT_THREAD_SUPPORT -D_REENTRANT -Wnon-virtual-dtor -Wno-long-long -Wundef -ansi -D_XOPEN_SOURCE=500 -D_BSD_SOURCE -Wcast-align -Wconversion -Wchar-subscripts -Wall -W -Wpointer-arith -Wwrite-strings -DNDEBUG -DNO_DEBUG -O2 -O2 -march=i486 -mcpu=i686 -Wformat-security -Wmissing-format-attribute -fno-exceptions -fno-check-new -fno-common -MT spectralwidget.lo -MD -MP -MF ".deps/spectralwidget.Tpo" \
-c -o spectralwidget.lo `test -f 'spectralwidget.cpp' || echo './'`spectralwidget.cpp; \
then mv -f ".deps/spectralwidget.Tpo" ".deps/spectralwidget.Plo"; \
else rm -f ".deps/spectralwidget.Tpo"; exit 1; \
fi
spectralwidget.cpp:34:27: qwt/qwt_scale.h: No such file or directory
In file included from spectralwidget.cpp:38:
parsers.h:28:7: warning: no newline at end of file
spectralwidget.cpp: In constructor `SpectralWidget::SpectralWidget(QWidget*,
const char*)':
spectralwidget.cpp:55: error: invalid use of undefined type `struct QwtScale'
spectralwidget.h:33: error: forward declaration of `struct QwtScale'
spectralwidget.cpp: In member function `virtual void
SpectralWidget::paintEvent(QPaintEvent*)':
spectralwidget.cpp:87: warning: unused parameter `QPaintEvent*e'
spectralwidget.cpp: In member function `void SpectralWidget::Draw(QPainter*,
const QRect&, bool)':
spectralwidget.cpp:109: error: `scaleDraw' undeclared (first use this function)
spectralwidget.cpp:109: error: (Each undeclared identifier is reported only
once for each function it appears in.)
spectralwidget.cpp:101: warning: unused parameter `bool bprint'
spectralwidget.cpp: In member function `virtual void
SpectralWidget::resizeEvent(QResizeEvent*)':
spectralwidget.cpp:123: error: syntax error before `*' token
spectralwidget.cpp:120: warning: unused parameter `QResizeEvent*e'
spectralwidget.cpp: In member function `void SpectralWidget::OpenFile(const
KURL&)':
spectralwidget.cpp:178: error: syntax error before `*' token
spectralwidget.cpp:180: error: syntax error before `*' token
spectralwidget.cpp: In member function `void SpectralWidget::OnExport(const
KURL&)':
spectralwidget.cpp:208: warning: unused parameter `const KURL&url'
spectralwidget.cpp: In member function `virtual void
SpectralWidget::mouseReleaseEvent(QMouseEvent*)':
spectralwidget.cpp:361: error: syntax error before `*' token
spectralwidget.cpp: In member function `void SpectralWidget::OnFull()':
spectralwidget.cpp:471: error: syntax error before `*' token
spectralwidget.cpp: In member function `void SpectralWidget::OnLeft()':
spectralwidget.cpp:500: error: syntax error before `*' token
spectralwidget.cpp: In member function `void SpectralWidget::OnRight()':
spectralwidget.cpp:510: error: syntax error before `*' token
spectralwidget.cpp: In member function `void SpectralWidget::OnFT()':
spectralwidget.cpp:592: error: syntax error before `*' token
spectralwidget.cpp: In member function `void SpectralWidget::GetImage(QImage&,
int, int)':
spectralwidget.cpp:633: error: syntax error before `*' token
make[3]: *** [spectralwidget.lo] Error 1
make[3]: Leaving directory `/tmp/kryomol-0.6/src/kryonmr/kryonmr'
make[2]: *** [install-recursive] Error 1
make[2]: Leaving directory `/tmp/kryomol-0.6/src/kryonmr'
make[1]: *** [install-recursive] Error 1
make[1]: Leaving directory `/tmp/kryomol-0.6/src'
make: *** [install-recursive] Error 1
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ijon45
15 years ago
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xeric
15 years ago
I was able to compile KryoMol with that.
One problem I'm seeing is that it is crashing on opening larger .pdb files with a "signal 6 (SIGABRT)".
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ijon45
15 years ago
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xeric
15 years ago
I was able to compile KryoMol with that.
One problem I'm seeing is that it is crashing on opening larger .pdb files with a "signal 6 (SIGABRT)".
Report
xeric
15 years ago
I was able to compile KryoMol with that.
One problem I'm seeing is that it is crashing on opening larger .pdb files with a "signal 6 (SIGABRT)".
Report