Hi Scott, Here's some previous mailing list commentary on problems computing buried surface area http://www.cgl.ucsf.edu/pipermail/chimera-users/2009-August/004195.html As you've notice the surface calculation is pretty unstable. Lots of warnings are common. How serious they are is hard to tell. You might look for consistency of buried area numbers with slightly different probe radii as a crude way to judge. The completely erroneous values (negative buried surface area) that you reported are related to the surface calculation partially failing for one or more of the needed 3 surfaces (A, B, A+B). By a partial failure I mean the code falls back to computing just one exterior surface components and no interior components. If that happens for one of the 3 needed calculations and not the others you get completely screwed up numbers (e.g. negative). Unfortunately the Chimera code is not detecting this partial failure case, though you should see the "fallback" warning in the reply log. Chimera is not supposed to crash when mscalc (a separate stand-alone program) crashes. I assume you mean that just mscalc crashes, Chimera keeps running. You should not see a Mac crash report dialog if mscalc crashes if you are using a current Chimera version (1.4, maybe even 1.3). I added some code to suppress the crash dumps on mscalc because they happen frequently and are caused by the instability of the MSMS code which we did not write. Tom

I'm seeing some very odd results coming from the measure buriedArea command if I use different values for probeRaduis and then grep for WARNINGs I get the following results:

probeRadius # of WARNINGs 1.50 = 12 1.40 = 4 1.39 = 14 1.35 = 59 1.30 = 3 1.20 = 0

Here are some examples of the types of warnings I'm seeing:

WARNING: check_SES_edge: weird case, 1 probe full2 and not full1 WARNING: class_arete2: warning hole in a reentrant face 1735 WARNING: check_SES_edge: weird case, 1 probe full2 and not full1 WARNING: check_SES_edge: weird case, 1 probe full2 and not full1 WARNING: class_arete2: warning hole in a reentrant face 2557 WARNING: check_SES_edge: weird case, 1 probe full2 and not full1 WARNING: class_arete2: warning hole in a reentrant face 1836 WARNING: check_SES_edge: weird case, 1 probe full2 and not full1 WARNING: check_SES_edge: weird case, 1 probe full2 and not full1 WARNING: class_arete2: warning hole in a reentrant face 2090 WARNING: class_arete2: warning hole in a reentrant face 1925 WARNING: compute_SES_area: ERROR: Solide angle (-1.972093) for contact face 3142 too large or too small

Should I be concerned?

Another unusual thing is that for certain calculations I get some crazy answers. For example the following command

measure buriedArea '#0:.A,.B& #0:10.Dz<8' #0:10.D probeRadius 1.4 vertexDensity 2

outputs: B1SES = -583.491, B2SES = 51.4762, BaveSES = -266.007

but the same command with the probeRadius changed to 1.37

measure buriedArea '#0:.A,.B& #0:10.Dz<8' #0:10.D probeRadius 1.37 vertexDensity 2

outputs: B1SES = 53.9334, B2SES = 51.7969, BaveSES = 52.8652

Why would B1SES be so radically different for these two measurements?

Thanks, Scott

ps When doing these calculations Chimera randomly crashes with the following mscalc crash report:

Process: mscalc [25532] Path: /Applications/Chimera-1.5b.app/Contents/Resources/bin/mscalc Identifier: mscalc Version: ??? (???) Code Type: X86-64 (Native) Parent Process: python2.6 [25482]

Date/Time: 2010-04-27 17:23:08.864 -0700 OS Version: Mac OS X 10.6.3 (10D573) Report Version: 6

Interval Since Last Report: 402 sec Crashes Since Last Report: 1 Per-App Crashes Since Last Report: 1 Anonymous UUID: D0B1026B-AD5E-454C-8E35-49CCF7598339

Exception Type: EXC_CRASH (SIGABRT) Exception Codes: 0x0000000000000000, 0x0000000000000000 Crashed Thread: 0 Dispatch queue: com.apple.main-thread

Application Specific Information: abort() called

Thread 0 Crashed: Dispatch queue: com.apple.main-thread 0 libSystem.B.dylib 0x00007fff83cc7886 __kill + 10 1 libSystem.B.dylib 0x00007fff83d67eae abort + 83 2 libSystem.B.dylib 0x00007fff83c7fa75 free + 128 3 mscalc 0x00000001000218e5 MS_delete_SES_face + 920 4 mscalc 0x00000001000361f4 MS_update_ses + 919 5 mscalc 0x0000000100034f68 MS_restart_from_ses + 613 6 mscalc 0x0000000100036963 MS_update_ses + 2822 7 mscalc 0x0000000100037d94 MS_restart_from_triangulation + 591 8 mscalc 0x0000000100046c66 MS_triangulate_SES_component + 925 9 mscalc 0x00000001000066f6 MS_compute_surface + 443 10 mscalc 0x0000000100000ea2 main + 382 11 mscalc 0x0000000100000d1c start + 52

Thread 0 crashed with X86 Thread State (64-bit): rax: 0x0000000000000000 rbx: 0x0000000000000001 rcx: 0x00007fff5fbfd998 rdx: 0x0000000000000000 rdi: 0x00000000000063bc rsi: 0x0000000000000006 rbp: 0x00007fff5fbfd9b0 rsp: 0x00007fff5fbfd998 r8: 0x0000000000000e03 r9: 0x0000000000000000 r10: 0x00007fff83cc38ca r11: 0x0000000000000206 r12: 0x00000001001e4000 r13: 0x0000000100200000 r14: 0x0000000000000000 r15: 0x00000001004f7c70 rip: 0x00007fff83cc7886 rfl: 0x0000000000000206 cr2: 0x000000010022a000

Binary Images: 0x100000000 - 0x10004eff7 +mscalc ??? (???)<AF86E566-5546-A8C8-DE97-4A16408CB1BC> /Applications/Chimera-1.5b.app/Contents/Resources/bin/mscalc 0x7fff5fc00000 - 0x7fff5fc3bdef dyld 132.1 (???)<B633F790-4DDB-53CD-7ACF-2A3682BCEA9F> /usr/lib/dyld 0x7fff83c78000 - 0x7fff83e37ff7 libSystem.B.dylib 125.0.1 (compatibility 1.0.0)<CB9A4929-61AF-DE71-5635-133E9EC95783> /usr/lib/libSystem.B.dylib 0x7fff885a7000 - 0x7fff885abff7 libmathCommon.A.dylib 315.0.0 (compatibility 1.0.0)<95718673-FEEE-B6ED-B127-BCDBDB60D4E5> /usr/lib/system/libmathCommon.A.dylib 0x7fffffe00000 - 0x7fffffe01fff libSystem.B.dylib ??? (???)<CB9A4929-61AF-DE71-5635-133E9EC95783> /usr/lib/libSystem.B.dylib

Model: MacPro1,1, BootROM MP11.005C.B08, 4 processors, Dual-Core Intel Xeon, 2.66 GHz, 14 GB, SMC 1.7f10 Graphics: ATI Radeon X1900 XT, ATY,RadeonX1900, PCIe, 512 MB Memory Module: global_name AirPort: spairport_wireless_card_type_airport_extreme (0x14E4, 0x87), Broadcom BCM43xx 1.0 (5.10.91.27) Bluetooth: Version 2.3.1f4, 2 service, 19 devices, 1 incoming serial ports Network Service: Built-in Ethernet 2, Ethernet, en1 PCI Card: ATY,RadeonX1900, Display, Slot-1 Serial ATA Device: ST3250824AS P, 232.89 GB Serial ATA Device: WDC WD2500JD-00HBC0, 232.89 GB Serial ATA Device: WDC WD1002FBYS-01A6B0, 931.51 GB Serial ATA Device: WDC WD1002FBYS-01A6B0, 931.51 GB Parallel ATA Device: SONY DVD RW DW-D150A USB Device: Hub, 0x05ac (Apple Inc.), 0x9131, 0xfd400000 USB Device: iPhone, 0x05ac (Apple Inc.), 0x1292, 0xfd430000 USB Device: Keyboard Hub, 0x05ac (Apple Inc.), 0x1005, 0xfd410000 USB Device: Apple Keyboard, 0x05ac (Apple Inc.), 0x021d, 0xfd412000 USB Device: Apple Cinema HD Display, 0x05ac (Apple Inc.), 0x9223, 0xfd420000 USB Device: Hub, 0x05ac (Apple Inc.), 0x9122, 0xfd300000 USB Device: Apple Cinema HD Display, 0x05ac (Apple Inc.), 0x921e, 0xfd320000 USB Device: USB Receiver, 0x046d (Logitech Inc.), 0xc525, 0x1d200000 USB Device: Bluetooth USB Host Controller, 0x05ac (Apple Inc.), 0x8206, 0x5d200000 USB Device: Back-UPS CS 500 FW:806.q5.D USB FW:q5, 0x051d (American Power Conversion), 0x0002, 0x5d100000 FireWire Device: built-in_hub, Up to 800 Mb/sec FireWire Device: unknown_device, Unknown

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