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4f50d7568a
Avoid assignment of pymol::vla<T> return values to T*. Refactoring to facilitate this: - const-correctness (const T* cast still works) - .data() - T* -> pymol::vla<T> function arguments
119 lines
3.3 KiB
C
119 lines
3.3 KiB
C
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/*
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A* -------------------------------------------------------------------
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B* This file contains source code for the PyMOL computer program
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C* copyright 1998-2000 by Warren Lyford Delano of DeLano Scientific.
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D* -------------------------------------------------------------------
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E* It is unlawful to modify or remove this copyright notice.
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F* -------------------------------------------------------------------
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G* Please see the accompanying LICENSE file for further information.
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H* -------------------------------------------------------------------
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I* Additional authors of this source file include:
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-*
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-*
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-*
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Z* -------------------------------------------------------------------
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*/
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#ifndef _H_Shaker
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#define _H_Shaker
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#include "vla.h"
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#define cShakerDistBond 0
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#define cShakerDistAngle 1
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#define cShakerDistLimit 2
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#define cShakerDistMinim 3
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#define cShakerDistMaxim 4
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typedef struct {
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int at0, at1;
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int type;
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float targ, targ2, weight;
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} ShakerDistCon;
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#define cShakerTorsAlkane 1
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#define cShakerTors
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typedef struct {
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int at0, at1, at2, at3;
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int type;
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} ShakerTorsCon;
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#define cShakerTorsSP3SP3 1
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#define cShakerTorsDisulfide 2
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#define cShakerTorsAmide 3
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#define cShakerTorsFlat 4
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typedef struct {
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int at0, at1, at2, at3;
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float targ1, targ2;
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} ShakerPyraCon;
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typedef struct {
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int at0, at1, at2, at3, fixed;
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float target;
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} ShakerPlanCon;
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typedef struct {
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int at0, at1, at2;
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} ShakerLineCon;
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struct CShaker {
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PyMOLGlobals *G;
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pymol::vla<ShakerDistCon> DistCon;
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int NDistCon;
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pymol::vla<ShakerPyraCon> PyraCon;
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int NPyraCon;
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pymol::vla<ShakerPlanCon> PlanCon;
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int NPlanCon;
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pymol::vla<ShakerLineCon> LineCon;
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int NLineCon;
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pymol::vla<ShakerTorsCon> TorsCon;
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int NTorsCon;
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CShaker(PyMOLGlobals * G);
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};
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void ShakerReset(CShaker * I);
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void ShakerAddDistCon(CShaker * I, int atom0, int atom1, float dist, int type,
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float weight);
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void ShakerAddTorsCon(CShaker * I, int atom0, int atom1, int atom2, int atom3, int type);
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void ShakerAddPyraCon(CShaker * I, int atom0, int atom1, int atom2, int atom3,
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float targ1, float targ2);
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void ShakerAddPlanCon(CShaker * I, int atom0, int atom1, int atom2, int atom3,
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float target, int fixed);
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void ShakerAddLineCon(CShaker * I, int atom0, int atom1, int atom2);
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float ShakerGetPyra(float *targ2,
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const float *v0, const float *v1, const float *v2, const float *v3);
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/* the following fn's have been inlined in Sculpt.c
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float ShakerDoDist(float target,float *v0,float *v1,float *d0to1,float *d1to0,float wt);
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float ShakerDoTors(int type, float *v0,float *v1,float *v2,float *v3,
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float *p0,float *p1,float *p2,float *p3,float wt);
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float ShakerDoDistLimit(float target,float *v0,float *v1,float *d0to1,float *d1to0,float wt);
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*/
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float ShakerDoPyra(float targ1, float targ2,
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const float *v0, const float *v1, const float *v2, const float *v3,
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float *p0, float *p1, float *p2, float *p3, float wt, float inv_wt);
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float ShakerDoLine(const float *v0, const float *v1, const float *v2,
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float *p0, float *p1, float *p2, float wt);
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float ShakerDoPlan(
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const float *v0,
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const float *v1,
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const float *v2,
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const float *v3,
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float *p0, float *p1, float *p2, float *p3,
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float target, int fixed, float wt);
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#endif
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