Bugs item #3547594, was opened at 2012-07-23 05:28 Message generated for change (Tracker Item Submitted) made by dufresne0 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3547594&group_id=40728
Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: File Translation Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Yoann Dufresne (dufresne0) Assigned to: Nobody/Anonymous (nobody) Summary: SVG file creation Initial Comment: As proposed in our previous bug report [ID : 3544645], we modified the original mcdlutil.cpp (see the diff below) but still have the same result with the large cycle of the enducardin2 : enducardin2.smi : CC(C)CCCCC=CC=CC(=O)NC(CC(=O)O)C(=O)NC1C(C)OC(=O)C(c2ccc(O)cc2)NC(=O)C(C)NC(=O)C(CC2CNC(=N2)N)NC(=O)CNC(=O)C(c2cc(Cl)c(O)c(Cl)c2)NC(=O)C(CO)NC(=O)C(c2ccc(O)cc2)NC(=O)C(CC2N=C(N)NC2)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)O)NC(=O)C(c2ccc(O)cc2)NC(=O)C(c2ccc(O)cc2)NC(=O)C(C(C)O)NC(=O)C(CCCN)NC(=O)C(c2ccc(O)cc2)NC1=O See for example the molecule output with : obabel enducardin2.smi -xh -xa -O enducardin2.svg We are morking on Mac OS X on the svn trunk version of openbabel (last week version) Sincerely, Y.D. ---- 193-49-212-82:src laurent$ diff mcdlutil.mod.cpp mcdlutil.cpp 41,42c41,42 < #define NATOMSMAX 511 < #define NBONDSMAX 2047 --- > #define NATOMSMAX 255 > #define NBONDSMAX 255 3931,3932c3931,3932 < vector< vector<bool> > aEQ;//[NATOMSMAX][NATOMSMAX]; < vector< vector<bool> > bEQ;//[NBONDSMAX][NBONDSMAX]; --- > bool aEQ[NATOMSMAX][NATOMSMAX]; > bool bEQ[NBONDSMAX][NBONDSMAX]; 3936,3939c3936,3937 < void directBondAss(int& bnq, bool& test, bool& test1, < std::vector< vector<bool> >& beq, < std::vector< vector<bool> >& aeq, < std::vector<int>& bqcounter, std::vector<int>& aqtested, --- > void directBondAss(int& bnq, bool& test, bool& test1, const bool > beq[NBONDSMAX][NBONDSMAX], > const bool aeq[NATOMSMAX][NATOMSMAX], > std::vector<int>& bqcounter, std::vector<int>& aqtested, 3957,3962c3955,3958 < fIOPT10=false; < fIOPT11=false; < fIOPT13=true; < fIOPT12=1; < aEQ = vector< vector<bool> >(NATOMSMAX,vector<bool>(NATOMSMAX,false)); < bEQ = vector< vector<bool> >(NBONDSMAX,vector<bool>(NBONDSMAX,false)); --- > fIOPT10=false; > fIOPT11=false; > fIOPT13=true; > fIOPT12=1; 4787,4790c4783,4784 < void TEditedMolecule::directBondAss(int& bnq, bool& test, bool& test1, < std::vector< vector<bool> >& beq, < std::vector< vector<bool> >& aeq, < std::vector<int>& bqcounter, std::vector<int>& aqtested, --- > void TEditedMolecule::directBondAss(int& bnq, bool& test, bool& test1, > const bool beq[NBONDSMAX][NBONDSMAX], > const bool aeq[NATOMSMAX][NATOMSMAX], > std::vector<int>& bqcounter, std::vector<int>& aqtested, ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3547594&group_id=40728 ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
