amideImap/input.cpp at master · sstrong99/amideImap · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
#include "input.h"

Input::Input(const string &inputfile)
{
  ifstream file(inputfile);
  if (!file.good()) {
    printf("ERROR: Input file %s cannot be read.\n",inputfile.c_str());
    exit(EXIT_FAILURE);
  }

  //default vaules
  string eFileDef="Energy.txt";
  string dFileDef="Dipole.txt";
  string eDiffDef="Energy_diff.txt";
  string dDiffDef="Dipole_diff.txt";
  trajFile="";
  groFile="";
  eFile=eFileDef;
  dFile=dFileDef;
  eRefFile="";
  dRefFile="";
  eDiffFile=eDiffDef;
  dDiffFile=dDiffDef;

  string   line;
  string   key;
  string   tmpstr;

  while(getline(file, line))
  {
    //check if line is empty
    if (line.empty())
      continue;

    stringstream   linestream(line);

    linestream >> key;
    if (key.compare("trajFile")==0) {
      checkEmpty(trajFile,key);
      linestream >> trajFile;
      if (linestream.fail()) eolErr(key);
    } else if (key.compare("energyFile")==0) {
      checkDefault(eFile,eFileDef,key);
      linestream >> eFile;
      if (linestream.fail()) eolErr(key);
    } else if (key.compare("dipoleFile")==0) {
      checkDefault(dFile,dFileDef,key);
      linestream >> dFile;
      if (linestream.fail()) eolErr(key);
    } else if (key.compare("groFile")==0) {
      checkEmpty(groFile,key);
      linestream >> groFile;
      if (linestream.fail()) eolErr(key);
    } else if (key.compare("itpFile")==0) {
      linestream >> tmpstr;
      if (linestream.fail()) eolErr(key);
      itpFiles.push_back(tmpstr);
    }  else if (key.compare("residue")==0) {
      linestream >> tmpstr;
      if (linestream.fail()) eolErr(key);
      resNames.push_back(tmpstr);
      linestream >> tmpstr;
      if (linestream.fail()) eolErr(key);
      resNums.push_back(stoi(tmpstr));
    } else if (key.compare("energyRef")==0) {
      checkEmpty(eRefFile,key);
      linestream >> eRefFile;
      if (linestream.fail()) eolErr(key);
    } else if (key.compare("dipoleRef")==0) {
      checkEmpty(dRefFile,key);
      linestream >> dRefFile;
      if (linestream.fail()) eolErr(key);
    } else if (key.compare("energyDiff")==0) {
      checkDefault(eDiffFile,eDiffDef,key);
      linestream >> eDiffFile;
      if (linestream.fail()) eolErr(key);
    } else if (key.compare("dipoleDiff")==0) {
      checkDefault(dDiffFile,dDiffDef,key);
      linestream >> dDiffFile;
      if (linestream.fail()) eolErr(key);
    } else if (key.compare(0,1,"#")==0) { //skip comment
      continue;
    } else {
      printf("ERROR: unrecognized keyword %s in %s\n",
	     key.c_str(),inputfile.c_str());
      exit(EXIT_FAILURE);
    }
  }

  //check for bad input
  if (trajFile.empty()) {
    printf("ERROR: trajFile keyword not specified\n");
    exit(EXIT_FAILURE);
  } else if (groFile.empty()) {
    printf("ERROR: groFile keyword not specified\n");
    exit(EXIT_FAILURE);
  } else if (itpFiles.size()==0) {
    printf("ERROR: no itpFiles specified\n");
    exit(EXIT_FAILURE);
  } else if (resNames.size()==0) {
    printf("ERROR: no residues specified\n");
    exit(EXIT_FAILURE);
  }

}

string Input::getITPfile(const int ii) const {
  return getVect(ii, itpFiles, "itp file");
}

string Input::getResNames(const int ii) const {
  return getVect(ii, resNames, "residue name");
}

int Input::getResNums(const int ii) const {
  return getVect(ii, resNums, "residue number");
}

void Input::checkEmpty(const string &var,const string &name) {
  if (!var.empty()) {
    printf("ERROR: %s already set to %s\n",name.c_str(), var.c_str());
    exit(EXIT_FAILURE);
  }
}

void Input::checkDefault(const string &var,const string &def,
			 const string & name) {
  if (var.compare(def)) {
    printf("ERROR: %s already set to %s\n",name.c_str(),def.c_str());
    exit(EXIT_FAILURE);
  }
}

void Input::eolErr(const string &name) {
  printf("ERROR: value was not supplied for keyword %s\n",name.c_str());
  exit(EXIT_FAILURE);
}