plijnzaad / quilt Goto Github PK
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program to detect hydrophobic patches on protein surfaces
@plijnzaad, I'm wondering if there's a license for this software, specifically to determine if it's okay to use this in a commercial context.
Thanks!
Hi Philip,
I noticed from the commit logs that you're aware of Segfaulting on Mac OS X with version 1.2. I did a little digging to see if I could debug this, but the stack trace was not very helpful (at least not to me).
452 atoms got completely buried (first time) total, hydrophobic, hydrophylic area, hfob ratio: 6623.333 3519.341 3103.992 0.531 Process 10289 stopped * thread #1, queue = 'com.apple.main-thread', stop reason = EXC_BAD_ACCESS (code=1, address=0x7fd81000aa60) frame #0: 0x0000000100011825 quilt`find_start_pt(shell=0x0000000110018000, start=-1, dirp=0x00007ffeefbfee40) at top.c:222:5 219 w = rand() % nngbs; /* infrequent, so can afford call */ 220 } 221 qp=pp->Ngbs[ dir ]; -> 222 } while_not ( (pointflags[qp->nr] & (BURIED | UNWANTED) )); 223 assert(dir>=0); 224 assert(!(pointflags[pp->nr] & (BURIED | UNWANTED) )); 225 Target 0: (quilt) stopped. (lldb) bt * thread #1, queue = 'com.apple.main-thread', stop reason = EXC_BAD_ACCESS (code=1, address=0x7fd81000aa60) * frame #0: 0x0000000100011825 quilt`find_start_pt(shell=0x0000000110018000, start=-1, dirp=0x00007ffeefbfee40) at top.c:222:5 frame #1: 0x00000001000109dc quilt`find_boundary(shell=0x0000000110018000, start=-1, patch=0x00007ffeefbfebc8, geom=0x00007ffeefbfcbb8, directions=0x00007ffeefbfee40, sharedp=0x00007ffeefbfec0c) at top.c:305:6 frame #2: 0x000000010000fce7 quilt`do_find_patches(shell=0x0000000110018000, recover=1, nbndriesp=0x00007ffeefbff2d0, firsttime=1) at top.c:751:10 frame #3: 0x000000010000fa09 quilt`find_patches(shell=0x0000000110018000, recover=1, nbndriesp=0x00007ffeefbff2d0, firsttime=1) at top.c:796:10 frame #4: 0x0000000100010697 quilt`atom_topology(box=0x0000000100404270, mode=2) at top.c:931:7 frame #5: 0x0000000100000edd quilt`main(argc=1, argv=0x00007ffeefbff3a8) at main.c:359:5 frame #6: 0x00007fff6bbfacc9 libdyld.dylib`start + 1 frame #7: 0x00007fff6bbfacc9 libdyld.dylib`start + 1
However, I have discovered that I can get the program to run to completion if I get rid of the .quilt-spheres file. The file will fail to be found, will get written out, and then run to completion. If I then immediately try to run it again, it fails. I wonder if some of the code in io.c related to reading in of the .quilt-spheres file is to blame? Will do what I can to confirm if I have time.
Also, great to see that you created a GitHub project for QUILT. Looks like the last time we communicated about QUILT was over 10 years, back in 2011.
Best,
-Ron
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