GetForce returns NaN

• Informador: ktns
• Propietario: mikiya_fujii
• Tipo: Bugs
• Estado: Cerrado
• Componente: (Ninguno)
• Hito: ver0.3.0 (cerrado)
• Prioridad: 7
• Gravedad: 7
• Resolución: Fixed
• Fichero: Ninguno

Details

If a geometry has two atoms which x and y coordinates are exactly same, GetForce returns a vector that contains NaN.

Ticket History (3/6 Histories)

2012-11-08 03:45 Updated by: ktns

• New Ticket "GetForce returns NaN" created

2012-11-08 03:52 Updated by: ktns

Comentario

This bug is found in r1105

2012-11-08 10:31 Updated by: mikiya_fujii

Comentario

I found a "theoretical" bug which causes this NaN in r1105. The variable "double r" in the Cndo2::CalcRotatingMatrix1stDerivatives is 0 when x=y=0, which leads to 0-divide. The variable "double r" in the Cndo2::CalcRotatingMatrix2ndDerivatives causes same error.

To fix these bugs, re-fomulation of the 1st and 2nd derivatives of rotating matrix is needed

2013-02-28 14:42 Updated by: mikiya_fujii

• Hito Update from (Ninguno) to ver0.3.0 (cerrado)

2013-02-28 14:43 Updated by: mikiya_fujii

• Resolución Update from Ninguno to Fixed
• Propietario Update from (Ninguno) to mikiya_fujii

2013-02-28 14:43 Updated by: mikiya_fujii

• Estado Update from Open to Cerrado
• Ticket Close date is changed to 2013-02-28 14:43

Comentario

Fixed at r1305. When x=y=0, the rotating is not needed.