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alexxy 11/07/29 08:27:32 |
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Added: acpype.patch |
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Log: |
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[sci-chemistry/acpype] Initial import |
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(Portage version: 2.2.0_alpha47/cvs/Linux x86_64) |
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Revision Changes Path |
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1.1 sci-chemistry/acpype/files/acpype.patch |
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file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/acpype/files/acpype.patch?rev=1.1&view=markup |
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plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/acpype/files/acpype.patch?rev=1.1&content-type=text/plain |
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Index: acpype.patch |
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=================================================================== |
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Index: acpype.py |
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=================================================================== |
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--- acpype.py (revision 366) |
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+++ acpype.py (working copy) |
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@@ -3020,32 +3020,6 @@ |
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acMol2FileName = '%s_%s_%s.mol2' % (base, chargeType, atomType) |
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self.acMol2FileName = acMol2FileName |
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self.charmmBase = '%s_CHARMM' % base |
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- # check for which version of antechamber |
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- if 'amber10' in self.acExe: |
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- if qprog == 'sqm': |
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- self.printWarn("SQM is not implemented in AmberTools 1.2") |
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- self.printWarn("Setting mopac for antechamber") |
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- qprog = 'mopac' |
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- elif qprog == 'divcon': |
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- if not os.path.exists(os.path.join(os.path.dirname(self.acExe), qprog)): |
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- self.printWarn("DIVCON is not installed") |
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- self.printWarn("Setting mopac for antechamber") |
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- qprog = 'mopac' |
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- elif 'amber11' in self.acExe: |
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- if qprog == 'divcon': |
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- self.printWarn("DIVCON is not implemented in AmberTools 1.3 anymore") |
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- self.printWarn("Setting sqm for antechamber") |
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- qprog = 'sqm' |
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- elif qprog == 'mopac': |
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- if not os.path.exists(os.path.join(os.path.dirname(self.acExe), qprog)): |
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- self.printWarn("MOPAC is not installed") |
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- self.printWarn("Setting sqm for antechamber") |
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- return None |
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- qprog = 'sqm' |
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- else: |
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- self.printWarn("Old version of antechamber. Strongly consider upgrading to AmberTools") |
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- self.printWarn("Setting mopac for antechamber") |
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- qprog = 'mopac' |
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self.qFlag = qDict[qprog] |
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self.outTopols = [outTopol] |
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if outTopol == 'all': |
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