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?? dim.cc

?? 大型并行量子化學軟件;支持密度泛函(DFT)。可以進行各種量子化學計算。支持CHARMM并行計算。非常具有應用價值。
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//// dim.cc//// Copyright (C) 1996 Limit Point Systems, Inc.//// Author: Curtis Janssen <cljanss@limitpt.com>// Maintainer: LPS//// This file is part of the SC Toolkit.//// The SC Toolkit is free software; you can redistribute it and/or modify// it under the terms of the GNU Library General Public License as published by// the Free Software Foundation; either version 2, or (at your option)// any later version.//// The SC Toolkit is distributed in the hope that it will be useful,// but WITHOUT ANY WARRANTY; without even the implied warranty of// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the// GNU Library General Public License for more details.//// You should have received a copy of the GNU Library General Public License// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.//// The U.S. Government is granted a limited license as per AL 91-7.//#ifdef __GNUC__#pragma implementation#endif#include <math.h>#include <util/keyval/keyval.h>#include <math/scmat/dim.h>#include <util/misc/formio.h>#include <util/state/stateio.h>#include <iomanip>using namespace std;using namespace sc;static voidfail(const char *s){  ExEnv::errn() << indent << "math/scmat/dim.cc: " << s << endl;  abort();}/////////////////////////////////////////////////////////////////////////////// SCBlockInfo member functionsstatic ClassDesc SCBlockInfo_cd(  typeid(SCBlockInfo),"SCBlockInfo",1,"public SavableState",  0, create<SCBlockInfo>, create<SCBlockInfo>);SCBlockInfo::SCBlockInfo(int n, int nblocks, const int *blocksizes):  subdims_(0){  n_ = n;  nblocks_ = nblocks;  size_ = 0;  if (n_ == 0) nblocks_ = 0;  if (n_ != 0 && nblocks_ == 0) {      nblocks_ = 1;      size_ = new int[1];      size_[0] = n;    }  else if (nblocks_ == 0) {      size_ = 0;    }  else {      int i;      size_ = new int[nblocks_];      if (blocksizes) {          for (i=0; i<nblocks_; i++) {              size_[i] = blocksizes[i];            }        }      else {          int nper = n/nblocks;          int nleft = n%nblocks;          for (i=0; i<nblocks_; i++) {              size_[i] = nper;              if (i<nleft) size_[i]++;            }        }    }  init_start();}SCBlockInfo::SCBlockInfo(const Ref<KeyVal>&keyval):  subdims_(0){  nblocks_ = keyval->count("sizes");  n_ = 0;  size_ = new int[nblocks_];  for (int i=0; i<nblocks_; i++) {      size_[i] = keyval->intvalue("sizes",i);      n_ += size_[i];    }  int nsubdims = keyval->count("subdims");  if (nsubdims) {      if (nblocks_ != 0 && nsubdims != nblocks_) {          fail("SCBlockInfo(const Ref<KeyVal>&): nsubdims != nblocks");        }      subdims_ = new RefSCDimension[nsubdims];      for (int i=0; i<nsubdims; i++) {          subdims_[i] << keyval->describedclassvalue("subdims",i);        }      if (nblocks_ == 0) {          delete[] size_;          size_ = new int[nsubdims];          for (int i=0; i<nsubdims; i++) {              size_[i] = subdims_[i].n();              n_ += size_[i];            }          nblocks_ = nsubdims;        }    }  init_start();}SCBlockInfo::SCBlockInfo(StateIn&s):  SavableState(s){  s.get(n_);  s.get(nblocks_);  s.get(size_);  s.get(start_);  int have_subdims;  s.get(have_subdims);  if (have_subdims) {      subdims_ = new RefSCDimension[nblocks_];      for (int i=0; i<nblocks_; i++) {          subdims_[i] << SavableState::restore_state(s);        }    }  else {      subdims_ = 0;    }}voidSCBlockInfo::save_data_state(StateOut&s){  s.put(n_);  s.put(nblocks_);  s.put(size_,nblocks_);  s.put(start_,nblocks_);  if (subdims_) {      s.put(1);      for (int i=0; i<nblocks_; i++) {          SavableState::save_state(subdims_[i].pointer(),s);        }    }  else {      s.put(0);    }}voidSCBlockInfo::init_start(){  start_ = 0;  if (nblocks_) {      start_ = new int[nblocks_];      start_[0] = 0;      for (int i=1; i<nblocks_; i++) {          start_[i] = start_[i-1] + size_[i-1];        }    }}intSCBlockInfo::equiv(SCBlockInfo *bi){  if (bi == 0) return 0;  if (n_ != bi->n_) return 0;  if (nblocks_ != bi->nblocks_) return 0;  int i;  for (i=0; i<nblocks_; i++) {      if (start_[i] != bi->start_[i]) return 0;    }  if (subdims_) {      if (bi->subdims_) {          for (i=0; i<nblocks_; i++) {              if (subdims_[i].nonnull()) {                  if (bi->subdims_[i].nonnull()) {                      if (!subdims_[i]->equiv(bi->subdims_[i])) return 0;                    }                  else return 0;                }              else if (bi->subdims_[i].nonnull()) return 0;            }        }      else {          return 0;        }    }  else if (bi->subdims_) {      return 0;    }  return 1;}voidSCBlockInfo::elem_to_block(int elem, int &block, int &offset){  for (int i=nblocks_-1; i>=0; i--) {      if (start_[i] <= elem) {          block = i;          offset = elem-start_[i];          return;        }    }  fail("SCBlockInfo::elem_to_block: couldn't find block");}SCBlockInfo::~SCBlockInfo(){  delete[] start_;  delete[] size_;  delete[] subdims_;}RefSCDimensionSCBlockInfo::subdim(int i){  if (i >= nblocks_ || i < 0) {      fail("SCBlockInfo::subdim: bad block index");    }  if (!subdims_) return 0;  return subdims_[i];}voidSCBlockInfo::set_subdim(int i, const RefSCDimension &dim){  if (!subdims_) {      subdims_ = new RefSCDimension[nblocks_];    }  if (i >= nblocks_ || i < 0) {      fail("SCBlockInfo::set_subdim: bad block index");    }  if (size(i) != dim.n()) {      fail("SCBlockInfo::set_subdim: size mismatch");    }  subdims_[i] = dim;}voidSCBlockInfo::print(ostream&o) const{  indent(o); o << "nblocks = " << nblocks_ << endl;  indent(o); o << "sizes =";  for (int i=0; i<nblocks_; i++) {      o << " " << size_[i];    }  o << endl;  if (subdims_) {      for (int i=0; i<nblocks_; i++) {          indent(o); o << "subdimension " << i << ":" << endl;          incindent(o);          subdims_[i].print(o);          decindent(o);        }    }}/////////////////////////////////////////////////////////////////////////// SCDimension membersstatic ClassDesc SCDimension_cd(  typeid(SCDimension),"SCDimension",1,"public SavableState",  0, create<SCDimension>, create<SCDimension>);SCDimension::SCDimension(const char* name):  n_(0){  if (name) name_ = strcpy(new char[strlen(name)+1], name);  else name_ = 0;}SCDimension::SCDimension(int n, const char* name):  n_(n){  if (name) name_ = strcpy(new char[strlen(name)+1], name);  else name_ = 0;  blocks_ = new SCBlockInfo(n, 1);}SCDimension::SCDimension(const Ref<SCBlockInfo>& b, const char* name):  n_(b->nelem()), blocks_(b){  if (name) name_ = strcpy(new char[strlen(name)+1], name);  else name_ = 0;}SCDimension::SCDimension(int n,                         int nblocks, const int *blocksizes,                         const char* name):  n_(n){  if (name) name_ = strcpy(new char[strlen(name)+1], name);  else name_ = 0;  blocks_ = new SCBlockInfo(n, nblocks, blocksizes);}SCDimension::SCDimension(const Ref<KeyVal>& keyval){  blocks_ << keyval->describedclassvalue("blocks");  n_ = keyval->intvalue("n");  if (blocks_.null()) {      if (keyval->error() != KeyVal::OK) {          fail("SCDimension(const Ref<KeyVal>&): missing input");        }      blocks_ = new SCBlockInfo(n_);    }  else {      if (n_ != 0 && n_ != blocks_->nelem()) {          fail("SCDimension(const Ref<KeyVal>&): inconsistent sizes");        }      n_ = blocks_->nelem();    }  name_ = keyval->pcharvalue("name");}SCDimension::SCDimension(StateIn&s):  SavableState(s){  s.getstring(name_);  s.get(n_);  blocks_ << SavableState::restore_state(s);}voidSCDimension::save_data_state(StateOut&s){  s.putstring(name_);  s.put(n_);  SavableState::save_state(blocks_.pointer(), s);}SCDimension::~SCDimension(){  if (name_) delete[] name_;}intSCDimension::equiv(const SCDimension *a) const{  if (n_ != a->n_) return 0;  if (!blocks_->equiv(a->blocks_)) return 0;  return 1;}voidSCDimension::print(ostream&o) const{  indent(o); o << "n = " << n_;  if (name_) {      o << ", name = " << name_;    }  o << endl;  incindent(o);  if (blocks_.nonnull()) blocks_->print(o);  decindent(o);}/////////////////////////////////////////////////////////////////////////////// RefSCDimension member functionsvoidRefSCDimension::print(ostream&o) const{  if (null()) { indent(o); o << "n = 0" << endl; }  else pointer()->print(o);}/////////////////////////////////////////////////////////////////////////////// Local Variables:// mode: c++// c-file-style: "CLJ"// End:

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