NanoShaperInterface.h

00001 #ifndef NANOSHAPERINTERFACE_H
00002 #define NANOSHAPERINTERFACE_H
00003 
00004 /***************************************************************************
00005 *cr 
00006 *cr (C) Copyright 1995-2019 The Board of Trustees of the 
00007 *cr University of Illinois 
00008 *cr All Rights Reserved 
00009 *cr 
00010 ***************************************************************************/
00011 
00012 /***************************************************************************
00013 * RCS INFORMATION:
00014 *
00015 * $RCSfile: NanoShaperInterface.h,v $
00016 * $Author: johns $ $Locker: $ $State: Exp $
00017 * $Revision: 1.7 $ $Date: 2019年01月17日 21:21:00 $
00018 *
00019 ***************************************************************************
00020 * DESCRIPTION:
00021 * Communicate with the NanoShaper surface generation program. For more
00022 * information about NanoShaper, please see:
00023 *
00024 ***************************************************************************/
00025 
00026 // NanoShaper surface generation process:
00027 // Send coords and get back surface information
00028 // Pass this data to NanoShaper server:
00029 // index, x, y, z, radius
00030 //
00031 // NanoShaper server returns this data:
00032 // face list containing 3 vertex points each
00033 // atomid, as mapped to input values
00034 // position list containing x, y, z
00035 // norm list containing normx, normy, normz
00036 
00037 #include "ResizeArray.h"
00038 
00040 struct NanoShaperCoord {
00041 float x[3]; 
00042 int operator==(const NanoShaperCoord& c) {
00043 return !memcmp(x, c.x, 3L*sizeof(float));
00044 }
00045 };
00046 
00048 struct NanoShaperFace {
00049 int vertex[3]; 
00050 
00051 int surface_type; 
00052 
00053 
00054 
00055 int anaface; 
00056 
00057 
00058 int component; 
00059 
00060 int operator==(const NanoShaperFace &f) {
00061 return (!memcmp(vertex, f.vertex, 3L*sizeof(float)) &&
00062 surface_type==f.surface_type && anaface==f.anaface &&
00063 component==f.component);
00064 }
00065 };
00066 
00069 class NanoShaperInterface {
00070 public:
00072 enum {BAD_RANGE = -2, NO_PORTS = -3, NO_CONNECTION = -4,
00073 NO_INITIALIZATION = -5, NANOSHAPER_DIED = -6, COMPUTED = 1};
00074 
00075 enum {NS_SURF_SES = 0,
00076 NS_SURF_SKIN = 1, 
00077 NS_SURF_BLOBBY = 2,
00078 NS_SURF_POCKETS = 3};
00079 
00081 void clear();
00082 
00083 // use file interface instead of sockets
00084 int compute_from_file(int surftype, float gspacing,
00085 float probe_radius, float skin_parm, float blob_parm,
00086 int n, int *ids, float *xyzr, int *flgs);
00087 
00088 int err; 
00089 NanoShaperInterface(void) { err = 0; }
00090 ResizeArray<int> atomids; 
00091 ResizeArray<NanoShaperFace> faces; 
00092 ResizeArray<NanoShaperCoord> coords; 
00093 ResizeArray<NanoShaperCoord> norms; 
00094 };
00095 
00096 #endif
00097