applications/nanoparticleBuilder/nanorod_pentBuilder.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 *  Created by Kelsey M. Stocker on 4/5/12.
 *  @author  Kelsey M. Stocker 
 *
 */


#include <cstdlib>
#include <cstdio>
#include <cstring>
#include <cmath>
#include <iostream>
#include <string>
#include <map>
#include <fstream>
#include <algorithm>

#include "config.h"
#include "shapedLatticePentRod.hpp"
#include "nanorod_pentBuilderCmd.h"
#include "shapedLatticeRod.hpp"
#include "lattice/LatticeFactory.hpp"
#include "utils/MoLocator.hpp"
#include "lattice/Lattice.hpp"
#include "brains/Register.hpp"
#include "brains/SimInfo.hpp"
#include "brains/SimCreator.hpp"
#include "io/DumpWriter.hpp"
#include "math/SquareMatrix3.hpp"
#include "utils/StringUtils.hpp"

using namespace std;
using namespace OpenMD;
void createMdFile(const std::string&oldMdFileName, 
                  const std::string&newMdFileName,
                  std::vector<int> numMol);

int main(int argc, char *argv []) {
  
  registerLattice();
  
  gengetopt_args_info args_info;
  std::string latticeType;
  std::string inputFileName;
  std::string outputFileName;
  MoLocator* locator;
  int nComponents;
  double latticeConstant;
  RealType rodRadius;
  RealType rodLength;
  Mat3x3d hmat;
  DumpWriter *writer;
  
  // Parse Command Line Arguments
  if (cmdline_parser(argc, argv, &args_info) != 0)
    exit(1);
         
  /* get lattice type */
  latticeType = "FCC";

  /* get input file name */
  if (args_info.inputs_num)
    inputFileName = args_info.inputs[0];
  else {
    sprintf(painCave.errMsg, "No input .md file name was specified "
            "on the command line");
    painCave.isFatal = 1;
    cmdline_parser_print_help();
    simError();
  }
  
  /* parse md file and set up the system */
  SimCreator oldCreator;
  SimInfo* oldInfo = oldCreator.createSim(inputFileName, false);
  
  latticeConstant = args_info.latticeConstant_arg;
  rodRadius = args_info.radius_arg;
  rodLength = args_info.length_arg;
  Globals* simParams = oldInfo->getSimParams();
  
  /* Create nanorod */
  shapedLatticePentRod nanoRod(latticeConstant, latticeType,
                           rodRadius, rodLength);
  
  /* Build a lattice and get lattice points for this lattice constant */

  //Rotation angles for lattice
  RealType phi, theta, psi;

  /*
    RealType cphi, sphi, ctheta, stheta, cpsi, spsi;
    
    cphi = cos(phi);
    sphi = sin(phi);
    ctheta = cos(theta);
    stheta = sin(theta);
    cpsi = cos(psi);
    spsi = sin(psi);
  */

  //Rotates 45 degrees about z-axis
  RotMat3x3d rotation45( 45.0 * M_PI / 180.0, 0.0, 0.0);
 
  /*rotation45[0][0] = sqrt(2)/2;
  rotation45[0][1] = -sqrt(2)/2;
  rotation45[0][2] = 0;
  rotation45[1][0] = sqrt(2)/2;
  rotation45[1][1] = sqrt(2)/2;
  rotation45[1][2] = 0;
  rotation45[2][0] = 0;
  rotation45[2][1] = 0;
  rotation45[2][2] = 1;*/

  phi =  0.0;
  theta = 72 * M_PI / 180.0;
  psi = 0.0;

  //Rotates 72 degrees about y-axis
  RotMat3x3d rotation72(phi, theta, psi);

  /*rotation72[0][0] = sqrt(5)/4 - 0.25;
  rotation72[0][1] = 0;
  rotation72[0][2] = sqrt(2*(sqrt(5) + 5))/4;
  rotation72[1][0] = 0;
  rotation72[1][1] = 1;
  rotation72[1][2] = 0;
  rotation72[2][0] = -sqrt(2*(sqrt(5) + 5))/4;
  rotation72[2][1] = 0;
  rotation72[2][2] = sqrt(5)/4 - 0.25;*/

  vector<Vector3d> getsites = nanoRod.getSites();
  vector<Vector3d> getorientations = nanoRod.getOrientations();
  vector<Vector3d> sites;
  vector<Vector3d> orientations;

  for (unsigned int index = 0; index < getsites.size(); index++) {
    Vector3d mySite = getsites[index];
    Vector3d myOrient = getorientations[index];
    Vector3d mySite2 = rotation45 * mySite;
    Vector3d o2 = rotation45 * myOrient;
    sites.push_back(  mySite2 );
    orientations.push_back( o2 );

    mySite2 = rotation72 * mySite2;
    o2 = rotation72 * o2;
    sites.push_back( mySite2 );
    orientations.push_back( o2 );

    mySite2 = rotation72 * mySite2;
    o2 = rotation72 * o2;
    sites.push_back( mySite2 );
    orientations.push_back( o2 );

    mySite2 = rotation72 * mySite2;
    o2 = rotation72 * o2;
    sites.push_back( mySite2 );
    orientations.push_back( o2 );

    mySite2 = rotation72 * mySite2;
    o2 = rotation72 * o2;
    sites.push_back( mySite2 );
    orientations.push_back( o2 );
  }

  int nCenter = int( (rodLength + 1.154700538*rodRadius)/2.88 );

  for (unsigned int index = 0; index <= 0.5*nCenter; index++) {
    Vector3d myLoc_top(2.88*index, 0.0, 0.0);
    sites.push_back(myLoc_top);
    orientations.push_back(Vector3d(0.0));
  }

  for (unsigned int index = 1; index <= 0.5*nCenter; index++) {
    Vector3d myLoc_bottom(-2.88*index, 0.0, 0.0);
    sites.push_back(myLoc_bottom);
    orientations.push_back(Vector3d(0.0));
  }

  std::vector<int> vacancyTargets;
  vector<bool> isVacancy;
  
  Vector3d myLoc;
  RealType myR;
 
  for (unsigned int i = 0; i < sites.size(); i++) 
    isVacancy.push_back(false);

  // cerr << "checking vacancyPercent" << "\n";
  if (args_info.vacancyPercent_given) {
    // cerr << "vacancyPercent given" << "\n";
    if (args_info.vacancyPercent_arg < 0.0 || args_info.vacancyPercent_arg > 100.0) {
      sprintf(painCave.errMsg, "vacancyPercent was set to a non-sensical value.");
      painCave.isFatal = 1;
      simError();
    } else {
      RealType vF = args_info.vacancyPercent_arg / 100.0;
      //  cerr << "vacancyPercent = " << vF << "\n";
      RealType vIR;
      RealType vOR;
      if (args_info.vacancyInnerRadius_given) {
        vIR = args_info.vacancyInnerRadius_arg;
      } else {
        vIR = 0.0;
      }
      if (args_info.vacancyOuterRadius_given) {
        vOR = args_info.vacancyOuterRadius_arg;
      } else {
        vOR = rodRadius;
      }
      if (vIR >= 0.0 && vOR <= rodRadius && vOR >= vIR) {
        
        for (unsigned int i = 0; i < sites.size(); i++) {
          myLoc = sites[i];
          myR = myLoc.length();
          if (myR >= vIR && myR <= vOR) {
            vacancyTargets.push_back(i);
          }          
        }
        std::random_shuffle(vacancyTargets.begin(), vacancyTargets.end());
        
        int nTargets = vacancyTargets.size();
        vacancyTargets.resize((int)(vF * nTargets));
        
                  
        sprintf(painCave.errMsg, "Removing %d atoms from randomly-selected\n"
                "\tsites between %lf and %lf.", (int) vacancyTargets.size(), 
                vIR, vOR); 
        painCave.severity = OPENMD_INFO;
        painCave.isFatal = 0;
        simError();

        isVacancy.clear();
        for (unsigned int i = 0; i < sites.size(); i++) {
          bool vac = false;
          for (unsigned int j = 0; j < vacancyTargets.size(); j++) {
            if (i == vacancyTargets[j]) vac = true;
          }
          isVacancy.push_back(vac);
        }
               
      } else {
        sprintf(painCave.errMsg, "Something is strange about the vacancy\n"
                "\tinner or outer radii.  Check their values.");
        painCave.isFatal = 1;
        simError();
      }
    }
  }

  /* Get number of lattice sites */
  int nSites = sites.size() - vacancyTargets.size();

  // cerr << "sites.size() = " << sites.size() << "\n";
  // cerr << "nSites = " << nSites << "\n";
  // cerr << "vacancyTargets = " << vacancyTargets.size() << "\n";

  std::vector<Component*> components = simParams->getComponents();
  std::vector<RealType> molFractions;
  std::vector<RealType> shellRadii;
  std::vector<int> nMol;
  std::map<int, int> componentFromSite;
  nComponents = components.size();
  // cerr << "nComponents = " << nComponents << "\n";

  if (args_info.molFraction_given && args_info.shellRadius_given) {
    sprintf(painCave.errMsg, "Specify either molFraction or shellRadius "
            "arguments, but not both!");
    painCave.isFatal = 1;
    simError();
  }
  
  if (nComponents == 1) {
    molFractions.push_back(1.0);    
    shellRadii.push_back(rodRadius);
  } else if (args_info.molFraction_given) {
    if ((int)args_info.molFraction_given == nComponents) {
      for (int i = 0; i < nComponents; i++) {
        molFractions.push_back(args_info.molFraction_arg[i]);
      }
    } else if ((int)args_info.molFraction_given == nComponents-1) {
      RealType remainingFraction = 1.0;
      for (int i = 0; i < nComponents-1; i++) {
        molFractions.push_back(args_info.molFraction_arg[i]);
        remainingFraction -= molFractions[i];
      }
      molFractions.push_back(remainingFraction);
    } else {    
      sprintf(painCave.errMsg, "nanorodBuilder can't figure out molFractions "
              "for all of the components in the <MetaData> block.");
      painCave.isFatal = 1;
      simError();
    }
  } else if ((int)args_info.shellRadius_given) {
    if ((int)args_info.shellRadius_given == nComponents) {
      for (int i = 0; i < nComponents; i++) {
        shellRadii.push_back(args_info.shellRadius_arg[i]);
      }
    } else if ((int)args_info.shellRadius_given == nComponents-1) {
      for (int i = 0; i < nComponents-1; i++) {
        shellRadii.push_back(args_info.shellRadius_arg[i]);
      }
      shellRadii.push_back(rodRadius);
    } else {    
      sprintf(painCave.errMsg, "nanorodBuilder can't figure out the\n"
              "\tshell radii for all of the components in the <MetaData> block.");
      painCave.isFatal = 1;
      simError();
    }
  } else {
    sprintf(painCave.errMsg, "You have a multi-component <MetaData> block,\n"
            "\tbut have not specified either molFraction or shellRadius arguments.");
    painCave.isFatal = 1;
    simError();
  }
  
  if (args_info.molFraction_given) {
    RealType totalFraction = 0.0;
    
    /* Do some simple sanity checking*/
    
    for (int i = 0; i < nComponents; i++) {
      if (molFractions.at(i) < 0.0) {
        sprintf(painCave.errMsg, "One of the requested molFractions was"
                " less than zero!");
        painCave.isFatal = 1;
        simError();
      }
      if (molFractions.at(i) > 1.0) {
        sprintf(painCave.errMsg, "One of the requested molFractions was"
                " greater than one!");
        painCave.isFatal = 1;
        simError();
      }
      totalFraction += molFractions.at(i);
    }
    if (abs(totalFraction - 1.0) > 1e-6) {
      sprintf(painCave.errMsg, "The sum of molFractions was not close enough to 1.0");
      painCave.isFatal = 1;
      simError();
    }
    
    int remaining = nSites;
    for (int i=0; i < nComponents-1; i++) {    
      nMol.push_back(int((RealType)nSites * molFractions.at(i)));
      remaining -= nMol.at(i);
    }
    nMol.push_back(remaining);
    
    // recompute actual mol fractions and perform final sanity check:
    
    int totalMolecules = 0;
    for (int i=0; i < nComponents; i++) {
      molFractions[i] = (RealType)(nMol.at(i))/(RealType)nSites;
      totalMolecules += nMol.at(i);
    }
    if (totalMolecules != nSites) {
      sprintf(painCave.errMsg, "Computed total number of molecules is not equal "
              "to the number of lattice sites!");
      painCave.isFatal = 1;
      simError();
    }
  } else {

    for (unsigned int i = 0; i < shellRadii.size(); i++) {
      if (shellRadii.at(i) > rodRadius + 1e-6 ) {
        sprintf(painCave.errMsg, "One of the shellRadius values exceeds the rod Radius.");
        painCave.isFatal = 1;
        simError();
      } 
      if (shellRadii.at(i) <= 0.0 ) {
        sprintf(painCave.errMsg, "One of the shellRadius values is smaller than zero!");
        painCave.isFatal = 1;
        simError();
      }
    }
  }

  vector<int> ids;           
  if ((int)args_info.molFraction_given){
    //  cerr << "molFraction given 2" << "\n";
    sprintf(painCave.errMsg, "Creating a randomized spherically-capped nanorod.");
    painCave.isFatal = 0;
    painCave.severity = OPENMD_INFO;
    simError();
    /* Random rod is the default case*/

    for (unsigned int i = 0; i < sites.size(); i++) 
      if (!isVacancy[i]) ids.push_back(i);
    
    std::random_shuffle(ids.begin(), ids.end());
    
  } else{ 
    sprintf(painCave.errMsg, "Creating an fcc nanorod.");
    painCave.isFatal = 0;
    painCave.severity = OPENMD_INFO;
    simError();

    // RealType smallestSoFar;
    int myComponent = -1;
    nMol.clear();
    nMol.resize(nComponents);

    // cerr << "shellRadii[0] " << shellRadii[0] << "\n";
    //  cerr << "rodRadius " << rodRadius << "\n";

    for (unsigned int i = 0; i < sites.size(); i++) {
      myLoc = sites[i];
      myR = myLoc.length();
      // smallestSoFar = rodRadius;  
      // cerr << "vac = " << isVacancy[i]<< "\n";
    
      if (!isVacancy[i]) {


        // for (int j = 0; j < nComponents; j++) {
        //   if (myR <= shellRadii[j]) {
        //     if (shellRadii[j] <= smallestSoFar) {
        //       smallestSoFar = shellRadii[j];
        //       myComponent = j;
        //     }
        //   }
        // }
        myComponent = 0;
        componentFromSite[i] = myComponent;
        nMol[myComponent]++;
        //      cerr << "nMol for myComp(" << myComponent<<") = " << nMol[myComponent] << "\n";
      }
    }       
  }
  //     cerr << "nMol = " << nMol.at(0) << "\n";

  outputFileName = args_info.output_arg;
   
  //creat new .md file on fly which corrects the number of molecule    

  createMdFile(inputFileName, outputFileName, nMol);
  
  delete oldInfo;
  
  SimCreator newCreator;
  SimInfo* NewInfo = newCreator.createSim(outputFileName, false);
    
  // Place molecules
  Molecule* mol;
  SimInfo::MoleculeIterator mi;
  mol = NewInfo->beginMolecule(mi);

  int l = 0;

  for (int i = 0; i < nComponents; i++){
    locator = new MoLocator(NewInfo->getMoleculeStamp(i), 
                            NewInfo->getForceField());
    
    //   cerr << "nMol = " << nMol.at(i) << "\n";
    if (!args_info.molFraction_given) {
      for (unsigned int n = 0; n < sites.size(); n++) {
        if (!isVacancy[n]) {
          if (componentFromSite[n] == i) {
            mol = NewInfo->getMoleculeByGlobalIndex(l);
            locator->placeMol(sites[n], orientations[n], mol);
            l++;
          }
        }
      }
    } else {
      for (int n = 0; n < nMol.at(i); n++) {
        mol = NewInfo->getMoleculeByGlobalIndex(l);
        locator->placeMol(sites[ids[l]], orientations[ids[l]], mol);
        l++;
      }
    }
  }
  
  //fill Hmat
  hmat(0, 0)=  10.0*rodRadius;
  hmat(0, 1) = 0.0;
  hmat(0, 2) = 0.0;
  
  hmat(1, 0) = 0.0;
  hmat(1, 1) = 10.0*rodRadius;
  hmat(1, 2) = 0.0;
  
  hmat(2, 0) = 0.0;
  hmat(2, 1) = 0.0;
  hmat(2, 2) = 5.0*rodLength + 2.0*rodRadius;
  
  //set Hmat
  NewInfo->getSnapshotManager()->getCurrentSnapshot()->setHmat(hmat);
  
  
  //create dumpwriter and write out the coordinates
  writer = new DumpWriter(NewInfo, outputFileName);
  
  if (writer == NULL) {
    sprintf(painCave.errMsg, "Error in creating dumpwriter object ");
    painCave.isFatal = 1;
    simError();
  }
  
  writer->writeDump();

  // deleting the writer will put the closing at the end of the dump file

  delete writer;

  // cleanup a by calling sim error.....
  sprintf(painCave.errMsg, "A new OpenMD file called \"%s\" has been "
          "generated.\n", outputFileName.c_str());
  painCave.isFatal = 0;
  painCave.severity = OPENMD_INFO;
  simError();
  return 0;
}

void createMdFile(const std::string&oldMdFileName, 
                  const std::string&newMdFileName,
                  std::vector<int> nMol) {
  ifstream oldMdFile;
  ofstream newMdFile;
  const int MAXLEN = 65535;
  char buffer[MAXLEN];
  
  //create new .md file based on old .md file
  oldMdFile.open(oldMdFileName.c_str());
  newMdFile.open(newMdFileName.c_str());
  oldMdFile.getline(buffer, MAXLEN);

  unsigned int i = 0;
  while (!oldMdFile.eof()) {

    //correct molecule number
    if (strstr(buffer, "nMol") != NULL) {
      if(i<nMol.size()){
        sprintf(buffer, "\tnMol = %i;", nMol.at(i));
        newMdFile << buffer << std::endl;
        i++;
      }
    } else
      newMdFile << buffer << std::endl;
    
    oldMdFile.getline(buffer, MAXLEN);
  }
  
  oldMdFile.close();
  newMdFile.close();

  if (i != nMol.size()) {
    sprintf(painCave.errMsg, "Couldn't replace the correct number of nMol\n"
            "\tstatements in component blocks.  Make sure that all\n"
            "\tcomponents in the template file have nMol=1");
    painCave.isFatal = 1;
    simError();
  }
    
}

Revision:	1977
Committed:	Wed Mar 12 21:35:23 2014 UTC (11 years, 4 months ago) by gezelter
File size:	18434 byte(s)
Log Message:	Removed some scary errors that are really supposed to be OPENMD_INFO messages
#	User	Rev	Content
1	kstocke1	1701	/*
2			* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9			* 1. Redistributions of source code must retain the above copyright
10			* notice, this list of conditions and the following disclaimer.
11			*
12			* 2. Redistributions in binary form must reproduce the above copyright
13			* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31			*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	kstocke1	1701	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41			* Created by Kelsey M. Stocker on 4/5/12.
42			* @author Kelsey M. Stocker
43			*
44			*/
45
46
47
48			#include <cstdlib>
49			#include <cstdio>
50			#include <cstring>
51			#include <cmath>
52			#include <iostream>
53			#include <string>
54			#include <map>
55			#include <fstream>
56			#include <algorithm>
57
58			#include "config.h"
59			#include "shapedLatticePentRod.hpp"
60			#include "nanorod_pentBuilderCmd.h"
61			#include "shapedLatticeRod.hpp"
62			#include "lattice/LatticeFactory.hpp"
63			#include "utils/MoLocator.hpp"
64			#include "lattice/Lattice.hpp"
65			#include "brains/Register.hpp"
66			#include "brains/SimInfo.hpp"
67			#include "brains/SimCreator.hpp"
68			#include "io/DumpWriter.hpp"
69			#include "math/SquareMatrix3.hpp"
70			#include "utils/StringUtils.hpp"
71
72			using namespace std;
73			using namespace OpenMD;
74			void createMdFile(const std::string&oldMdFileName,
75			const std::string&newMdFileName,
76			std::vector<int> numMol);
77
78			int main(int argc, char *argv []) {
79
80			registerLattice();
81
82			gengetopt_args_info args_info;
83			std::string latticeType;
84			std::string inputFileName;
85			std::string outputFileName;
86			MoLocator* locator;
87			int nComponents;
88			double latticeConstant;
89			RealType rodRadius;
90			RealType rodLength;
91			Mat3x3d hmat;
92			DumpWriter *writer;
93
94			// Parse Command Line Arguments
95			if (cmdline_parser(argc, argv, &args_info) != 0)
96			exit(1);
97
98			/* get lattice type */
99			latticeType = "FCC";
100
101			/* get input file name */
102			if (args_info.inputs_num)
103			inputFileName = args_info.inputs[0];
104			else {
105			sprintf(painCave.errMsg, "No input .md file name was specified "
106			"on the command line");
107			painCave.isFatal = 1;
108			cmdline_parser_print_help();
109			simError();
110			}
111
112			/* parse md file and set up the system */
113			SimCreator oldCreator;
114			SimInfo* oldInfo = oldCreator.createSim(inputFileName, false);
115
116			latticeConstant = args_info.latticeConstant_arg;
117			rodRadius = args_info.radius_arg;
118			rodLength = args_info.length_arg;
119			Globals* simParams = oldInfo->getSimParams();
120
121			/* Create nanorod */
122			shapedLatticePentRod nanoRod(latticeConstant, latticeType,
123			rodRadius, rodLength);
124
125			/* Build a lattice and get lattice points for this lattice constant */
126
127			//Rotation angles for lattice
128			RealType phi, theta, psi;
129
130	gezelter	1790	/*
131			RealType cphi, sphi, ctheta, stheta, cpsi, spsi;
132	kstocke1	1701
133	gezelter	1790	cphi = cos(phi);
134			sphi = sin(phi);
135			ctheta = cos(theta);
136			stheta = sin(theta);
137			cpsi = cos(psi);
138			spsi = sin(psi);
139			*/
140	kstocke1	1701
141			//Rotates 45 degrees about z-axis
142			RotMat3x3d rotation45( 45.0 * M_PI / 180.0, 0.0, 0.0);
143
144			/*rotation45[0][0] = sqrt(2)/2;
145			rotation45[0][1] = -sqrt(2)/2;
146			rotation45[0][2] = 0;
147			rotation45[1][0] = sqrt(2)/2;
148			rotation45[1][1] = sqrt(2)/2;
149			rotation45[1][2] = 0;
150			rotation45[2][0] = 0;
151			rotation45[2][1] = 0;
152			rotation45[2][2] = 1;*/
153
154			phi = 0.0;
155			theta = 72 * M_PI / 180.0;
156			psi = 0.0;
157
158			//Rotates 72 degrees about y-axis
159			RotMat3x3d rotation72(phi, theta, psi);
160
161			/*rotation72[0][0] = sqrt(5)/4 - 0.25;
162			rotation72[0][1] = 0;
163			rotation72[0][2] = sqrt(2*(sqrt(5) + 5))/4;
164			rotation72[1][0] = 0;
165			rotation72[1][1] = 1;
166			rotation72[1][2] = 0;
167			rotation72[2][0] = -sqrt(2*(sqrt(5) + 5))/4;
168			rotation72[2][1] = 0;
169			rotation72[2][2] = sqrt(5)/4 - 0.25;*/
170
171			vector<Vector3d> getsites = nanoRod.getSites();
172			vector<Vector3d> getorientations = nanoRod.getOrientations();
173			vector<Vector3d> sites;
174			vector<Vector3d> orientations;
175
176	gezelter	1790	for (unsigned int index = 0; index < getsites.size(); index++) {
177	kstocke1	1701	Vector3d mySite = getsites[index];
178			Vector3d myOrient = getorientations[index];
179			Vector3d mySite2 = rotation45 * mySite;
180			Vector3d o2 = rotation45 * myOrient;
181			sites.push_back( mySite2 );
182			orientations.push_back( o2 );
183
184			mySite2 = rotation72 * mySite2;
185			o2 = rotation72 * o2;
186			sites.push_back( mySite2 );
187			orientations.push_back( o2 );
188
189			mySite2 = rotation72 * mySite2;
190			o2 = rotation72 * o2;
191			sites.push_back( mySite2 );
192			orientations.push_back( o2 );
193
194			mySite2 = rotation72 * mySite2;
195			o2 = rotation72 * o2;
196			sites.push_back( mySite2 );
197			orientations.push_back( o2 );
198
199			mySite2 = rotation72 * mySite2;
200			o2 = rotation72 * o2;
201			sites.push_back( mySite2 );
202			orientations.push_back( o2 );
203			}
204
205	gezelter	1879	int nCenter = int( (rodLength + 1.154700538*rodRadius)/2.88 );
206	kstocke1	1701
207	gezelter	1879	for (unsigned int index = 0; index <= 0.5*nCenter; index++) {
208	kstocke1	1701	Vector3d myLoc_top(2.88*index, 0.0, 0.0);
209			sites.push_back(myLoc_top);
210			orientations.push_back(Vector3d(0.0));
211			}
212
213	gezelter	1879	for (unsigned int index = 1; index <= 0.5*nCenter; index++) {
214	kstocke1	1701	Vector3d myLoc_bottom(-2.88*index, 0.0, 0.0);
215			sites.push_back(myLoc_bottom);
216			orientations.push_back(Vector3d(0.0));
217			}
218
219			std::vector<int> vacancyTargets;
220			vector<bool> isVacancy;
221
222			Vector3d myLoc;
223			RealType myR;
224
225	gezelter	1790	for (unsigned int i = 0; i < sites.size(); i++)
226	kstocke1	1701	isVacancy.push_back(false);
227
228			// cerr << "checking vacancyPercent" << "\n";
229			if (args_info.vacancyPercent_given) {
230			// cerr << "vacancyPercent given" << "\n";
231			if (args_info.vacancyPercent_arg < 0.0 \|\| args_info.vacancyPercent_arg > 100.0) {
232			sprintf(painCave.errMsg, "vacancyPercent was set to a non-sensical value.");
233			painCave.isFatal = 1;
234			simError();
235			} else {
236			RealType vF = args_info.vacancyPercent_arg / 100.0;
237			// cerr << "vacancyPercent = " << vF << "\n";
238			RealType vIR;
239			RealType vOR;
240			if (args_info.vacancyInnerRadius_given) {
241			vIR = args_info.vacancyInnerRadius_arg;
242			} else {
243			vIR = 0.0;
244			}
245			if (args_info.vacancyOuterRadius_given) {
246			vOR = args_info.vacancyOuterRadius_arg;
247			} else {
248			vOR = rodRadius;
249			}
250			if (vIR >= 0.0 && vOR <= rodRadius && vOR >= vIR) {
251
252	gezelter	1790	for (unsigned int i = 0; i < sites.size(); i++) {
253	kstocke1	1701	myLoc = sites[i];
254			myR = myLoc.length();
255			if (myR >= vIR && myR <= vOR) {
256			vacancyTargets.push_back(i);
257			}
258			}
259			std::random_shuffle(vacancyTargets.begin(), vacancyTargets.end());
260
261			int nTargets = vacancyTargets.size();
262			vacancyTargets.resize((int)(vF * nTargets));
263
264
265			sprintf(painCave.errMsg, "Removing %d atoms from randomly-selected\n"
266			"\tsites between %lf and %lf.", (int) vacancyTargets.size(),
267			vIR, vOR);
268	gezelter	1977	painCave.severity = OPENMD_INFO;
269	kstocke1	1701	painCave.isFatal = 0;
270			simError();
271
272			isVacancy.clear();
273	gezelter	1790	for (unsigned int i = 0; i < sites.size(); i++) {
274	kstocke1	1701	bool vac = false;
275	gezelter	1790	for (unsigned int j = 0; j < vacancyTargets.size(); j++) {
276	kstocke1	1701	if (i == vacancyTargets[j]) vac = true;
277			}
278			isVacancy.push_back(vac);
279			}
280
281			} else {
282			sprintf(painCave.errMsg, "Something is strange about the vacancy\n"
283			"\tinner or outer radii. Check their values.");
284			painCave.isFatal = 1;
285			simError();
286			}
287			}
288			}
289
290			/* Get number of lattice sites */
291			int nSites = sites.size() - vacancyTargets.size();
292
293			// cerr << "sites.size() = " << sites.size() << "\n";
294			// cerr << "nSites = " << nSites << "\n";
295			// cerr << "vacancyTargets = " << vacancyTargets.size() << "\n";
296
297			std::vector<Component*> components = simParams->getComponents();
298			std::vector<RealType> molFractions;
299			std::vector<RealType> shellRadii;
300			std::vector<int> nMol;
301			std::map<int, int> componentFromSite;
302			nComponents = components.size();
303			// cerr << "nComponents = " << nComponents << "\n";
304
305			if (args_info.molFraction_given && args_info.shellRadius_given) {
306			sprintf(painCave.errMsg, "Specify either molFraction or shellRadius "
307			"arguments, but not both!");
308			painCave.isFatal = 1;
309			simError();
310			}
311
312			if (nComponents == 1) {
313			molFractions.push_back(1.0);
314			shellRadii.push_back(rodRadius);
315			} else if (args_info.molFraction_given) {
316			if ((int)args_info.molFraction_given == nComponents) {
317			for (int i = 0; i < nComponents; i++) {
318			molFractions.push_back(args_info.molFraction_arg[i]);
319			}
320			} else if ((int)args_info.molFraction_given == nComponents-1) {
321			RealType remainingFraction = 1.0;
322			for (int i = 0; i < nComponents-1; i++) {
323			molFractions.push_back(args_info.molFraction_arg[i]);
324			remainingFraction -= molFractions[i];
325			}
326			molFractions.push_back(remainingFraction);
327			} else {
328			sprintf(painCave.errMsg, "nanorodBuilder can't figure out molFractions "
329			"for all of the components in the <MetaData> block.");
330			painCave.isFatal = 1;
331			simError();
332			}
333			} else if ((int)args_info.shellRadius_given) {
334			if ((int)args_info.shellRadius_given == nComponents) {
335			for (int i = 0; i < nComponents; i++) {
336			shellRadii.push_back(args_info.shellRadius_arg[i]);
337			}
338			} else if ((int)args_info.shellRadius_given == nComponents-1) {
339			for (int i = 0; i < nComponents-1; i++) {
340			shellRadii.push_back(args_info.shellRadius_arg[i]);
341			}
342			shellRadii.push_back(rodRadius);
343			} else {
344			sprintf(painCave.errMsg, "nanorodBuilder can't figure out the\n"
345			"\tshell radii for all of the components in the <MetaData> block.");
346			painCave.isFatal = 1;
347			simError();
348			}
349			} else {
350			sprintf(painCave.errMsg, "You have a multi-component <MetaData> block,\n"
351			"\tbut have not specified either molFraction or shellRadius arguments.");
352			painCave.isFatal = 1;
353			simError();
354			}
355
356			if (args_info.molFraction_given) {
357			RealType totalFraction = 0.0;
358
359			/* Do some simple sanity checking*/
360
361			for (int i = 0; i < nComponents; i++) {
362			if (molFractions.at(i) < 0.0) {
363			sprintf(painCave.errMsg, "One of the requested molFractions was"
364			" less than zero!");
365			painCave.isFatal = 1;
366			simError();
367			}
368			if (molFractions.at(i) > 1.0) {
369			sprintf(painCave.errMsg, "One of the requested molFractions was"
370			" greater than one!");
371			painCave.isFatal = 1;
372			simError();
373			}
374			totalFraction += molFractions.at(i);
375			}
376			if (abs(totalFraction - 1.0) > 1e-6) {
377			sprintf(painCave.errMsg, "The sum of molFractions was not close enough to 1.0");
378			painCave.isFatal = 1;
379			simError();
380			}
381
382			int remaining = nSites;
383			for (int i=0; i < nComponents-1; i++) {
384			nMol.push_back(int((RealType)nSites * molFractions.at(i)));
385			remaining -= nMol.at(i);
386			}
387			nMol.push_back(remaining);
388
389			// recompute actual mol fractions and perform final sanity check:
390
391			int totalMolecules = 0;
392			for (int i=0; i < nComponents; i++) {
393			molFractions[i] = (RealType)(nMol.at(i))/(RealType)nSites;
394			totalMolecules += nMol.at(i);
395			}
396			if (totalMolecules != nSites) {
397			sprintf(painCave.errMsg, "Computed total number of molecules is not equal "
398			"to the number of lattice sites!");
399			painCave.isFatal = 1;
400			simError();
401			}
402			} else {
403
404	gezelter	1790	for (unsigned int i = 0; i < shellRadii.size(); i++) {
405	kstocke1	1701	if (shellRadii.at(i) > rodRadius + 1e-6 ) {
406			sprintf(painCave.errMsg, "One of the shellRadius values exceeds the rod Radius.");
407			painCave.isFatal = 1;
408			simError();
409			}
410			if (shellRadii.at(i) <= 0.0 ) {
411			sprintf(painCave.errMsg, "One of the shellRadius values is smaller than zero!");
412			painCave.isFatal = 1;
413			simError();
414			}
415			}
416			}
417
418			vector<int> ids;
419			if ((int)args_info.molFraction_given){
420			// cerr << "molFraction given 2" << "\n";
421			sprintf(painCave.errMsg, "Creating a randomized spherically-capped nanorod.");
422			painCave.isFatal = 0;
423	gezelter	1977	painCave.severity = OPENMD_INFO;
424	kstocke1	1701	simError();
425			/* Random rod is the default case*/
426
427	gezelter	1790	for (unsigned int i = 0; i < sites.size(); i++)
428	kstocke1	1701	if (!isVacancy[i]) ids.push_back(i);
429
430			std::random_shuffle(ids.begin(), ids.end());
431
432			} else{
433			sprintf(painCave.errMsg, "Creating an fcc nanorod.");
434			painCave.isFatal = 0;
435	gezelter	1977	painCave.severity = OPENMD_INFO;
436	kstocke1	1701	simError();
437
438	gezelter	1797	// RealType smallestSoFar;
439	kstocke1	1701	int myComponent = -1;
440			nMol.clear();
441			nMol.resize(nComponents);
442
443			// cerr << "shellRadii[0] " << shellRadii[0] << "\n";
444			// cerr << "rodRadius " << rodRadius << "\n";
445
446	gezelter	1790	for (unsigned int i = 0; i < sites.size(); i++) {
447	kstocke1	1701	myLoc = sites[i];
448			myR = myLoc.length();
449	gezelter	1797	// smallestSoFar = rodRadius;
450			// cerr << "vac = " << isVacancy[i]<< "\n";
451	kstocke1	1701
452			if (!isVacancy[i]) {
453
454
455			// for (int j = 0; j < nComponents; j++) {
456			// if (myR <= shellRadii[j]) {
457			// if (shellRadii[j] <= smallestSoFar) {
458			// smallestSoFar = shellRadii[j];
459			// myComponent = j;
460			// }
461			// }
462			// }
463			myComponent = 0;
464			componentFromSite[i] = myComponent;
465			nMol[myComponent]++;
466			// cerr << "nMol for myComp(" << myComponent<<") = " << nMol[myComponent] << "\n";
467			}
468			}
469			}
470			// cerr << "nMol = " << nMol.at(0) << "\n";
471
472			outputFileName = args_info.output_arg;
473
474			//creat new .md file on fly which corrects the number of molecule
475
476			createMdFile(inputFileName, outputFileName, nMol);
477
478	gezelter	1879	delete oldInfo;
479	kstocke1	1701
480			SimCreator newCreator;
481			SimInfo* NewInfo = newCreator.createSim(outputFileName, false);
482
483			// Place molecules
484			Molecule* mol;
485			SimInfo::MoleculeIterator mi;
486			mol = NewInfo->beginMolecule(mi);
487
488			int l = 0;
489
490			for (int i = 0; i < nComponents; i++){
491			locator = new MoLocator(NewInfo->getMoleculeStamp(i),
492			NewInfo->getForceField());
493
494			// cerr << "nMol = " << nMol.at(i) << "\n";
495			if (!args_info.molFraction_given) {
496	gezelter	1790	for (unsigned int n = 0; n < sites.size(); n++) {
497	kstocke1	1701	if (!isVacancy[n]) {
498			if (componentFromSite[n] == i) {
499			mol = NewInfo->getMoleculeByGlobalIndex(l);
500			locator->placeMol(sites[n], orientations[n], mol);
501			l++;
502			}
503			}
504			}
505			} else {
506			for (int n = 0; n < nMol.at(i); n++) {
507			mol = NewInfo->getMoleculeByGlobalIndex(l);
508			locator->placeMol(sites[ids[l]], orientations[ids[l]], mol);
509			l++;
510			}
511			}
512			}
513
514			//fill Hmat
515			hmat(0, 0)= 10.0*rodRadius;
516			hmat(0, 1) = 0.0;
517			hmat(0, 2) = 0.0;
518
519			hmat(1, 0) = 0.0;
520			hmat(1, 1) = 10.0*rodRadius;
521			hmat(1, 2) = 0.0;
522
523			hmat(2, 0) = 0.0;
524			hmat(2, 1) = 0.0;
525			hmat(2, 2) = 5.0rodLength + 2.0rodRadius;
526
527			//set Hmat
528			NewInfo->getSnapshotManager()->getCurrentSnapshot()->setHmat(hmat);
529
530
531			//create dumpwriter and write out the coordinates
532			writer = new DumpWriter(NewInfo, outputFileName);
533
534			if (writer == NULL) {
535			sprintf(painCave.errMsg, "Error in creating dumpwriter object ");
536			painCave.isFatal = 1;
537			simError();
538			}
539
540			writer->writeDump();
541
542			// deleting the writer will put the closing at the end of the dump file
543
544			delete writer;
545
546			// cleanup a by calling sim error.....
547			sprintf(painCave.errMsg, "A new OpenMD file called \"%s\" has been "
548			"generated.\n", outputFileName.c_str());
549			painCave.isFatal = 0;
550	gezelter	1977	painCave.severity = OPENMD_INFO;
551	kstocke1	1701	simError();
552			return 0;
553			}
554
555			void createMdFile(const std::string&oldMdFileName,
556			const std::string&newMdFileName,
557			std::vector<int> nMol) {
558			ifstream oldMdFile;
559			ofstream newMdFile;
560			const int MAXLEN = 65535;
561			char buffer[MAXLEN];
562
563			//create new .md file based on old .md file
564			oldMdFile.open(oldMdFileName.c_str());
565			newMdFile.open(newMdFileName.c_str());
566			oldMdFile.getline(buffer, MAXLEN);
567
568	gezelter	1790	unsigned int i = 0;
569	kstocke1	1701	while (!oldMdFile.eof()) {
570
571			//correct molecule number
572			if (strstr(buffer, "nMol") != NULL) {
573			if(i<nMol.size()){
574			sprintf(buffer, "\tnMol = %i;", nMol.at(i));
575			newMdFile << buffer << std::endl;
576			i++;
577			}
578			} else
579			newMdFile << buffer << std::endl;
580
581			oldMdFile.getline(buffer, MAXLEN);
582			}
583
584			oldMdFile.close();
585			newMdFile.close();
586
587			if (i != nMol.size()) {
588			sprintf(painCave.errMsg, "Couldn't replace the correct number of nMol\n"
589			"\tstatements in component blocks. Make sure that all\n"
590			"\tcomponents in the template file have nMol=1");
591			painCave.isFatal = 1;
592			simError();
593			}
594
595			}
596