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Signal error if no charges were loaded from sqm output
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meister committed Jul 27, 2024
1 parent 67976f6 commit 7d94e96
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2 changes: 2 additions & 0 deletions src/lisp/cando/charges/sqm-interface.lisp
Original file line number Diff line number Diff line change
Expand Up @@ -61,6 +61,8 @@ qm-charge : The overall charge of the molecule"
(vector-push-extend charge charge-vec)))
do (when (string= line " Atom Element Mulliken Charge")
(setf line-charge 1)))))
(when (= (length charge-vec) 0)
(error "No charges were read from sqm output file ~s" pathname))
(values atom-number-vec element-vec charge-vec)))

(defun parse-mulliken-charge (line)
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