发明名称 |
Method for generating a refined structural model of a molecule |
摘要 |
A computer assisted method for generating a representation of a three dimensional structure of a molecule is described. The invention recursively filters an a priori vector of structural parameters, representative of the three dimensional structure of the molecule, based upon experimental observations relating to the structural parameters. The invention produces a refined vector of structural parameters and an associated covariance matrix indicating the accuracy of the vector. The invention includes a set of non-linear functions which implement a model relating the observations to the vector of structural parameters. The recursive steps of the method include a prediction step and an update step. During the prediction step, the non-linear model is analyzed by statistical methods. Only the results of the prediction step are incorporated in the update step, thus isolating the non-linear aspects of the model within the prediction step. |
申请公布号 |
US6125235(A) |
申请公布日期 |
2000.09.26 |
申请号 |
US19970872608 |
申请日期 |
1997.06.10 |
申请人 |
PHOTON RESEARCH ASSOCIATES, INC. |
发明人 |
PADILLA, CARLOS E.;KARLOV, VALERI I. |
分类号 |
G06F17/50;(IPC1-7):G06G7/48 |
主分类号 |
G06F17/50 |
代理机构 |
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代理人 |
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地址 |
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