| 4620 | } |
| 4621 | |
| 4622 | void smooth(int *sec, int len) |
| 4623 | { |
| 4624 | int i, j; |
| 4625 | //smooth single --x-- => ----- |
| 4626 | for (i=2; i<len-2; i++) |
| 4627 | { |
| 4628 | if(sec[i]==2 || sec[i]==4) |
| 4629 | { |
| 4630 | j=sec[i]; |
| 4631 | if (sec[i-2]!=j && sec[i-1]!=j && sec[i+1]!=j && sec[i+2]!=j) |
| 4632 | sec[i]=1; |
| 4633 | } |
| 4634 | } |
| 4635 | |
| 4636 | // smooth double |
| 4637 | // --xx-- => ------ |
| 4638 | for (i=0; i<len-5; i++) |
| 4639 | { |
| 4640 | //helix |
| 4641 | if (sec[i]!=2 && sec[i+1]!=2 && sec[i+2]==2 && sec[i+3]==2 && |
| 4642 | sec[i+4]!=2 && sec[i+5]!= 2) |
| 4643 | { |
| 4644 | sec[i+2]=1; |
| 4645 | sec[i+3]=1; |
| 4646 | } |
| 4647 | |
| 4648 | //beta |
| 4649 | if (sec[i]!=4 && sec[i+1]!=4 && sec[i+2]==4 && sec[i+3]==4 && |
| 4650 | sec[i+4]!=4 && sec[i+5]!= 4) |
| 4651 | { |
| 4652 | sec[i+2]=1; |
| 4653 | sec[i+3]=1; |
| 4654 | } |
| 4655 | } |
| 4656 | |
| 4657 | //smooth connect |
| 4658 | for (i=0; i<len-2; i++) |
| 4659 | { |
| 4660 | if (sec[i]==2 && sec[i+1]!=2 && sec[i+2]==2) sec[i+1]=2; |
| 4661 | else if(sec[i]==4 && sec[i+1]!=4 && sec[i+2]==4) sec[i+1]=4; |
| 4662 | } |
| 4663 | |
| 4664 | } |
| 4665 | |
| 4666 | void output_pymol(const string xname, const string yname, |
| 4667 | const string fname_super, double t[3], double u[3][3], const int ter_opt, |
nothing calls this directly
no outgoing calls
no test coverage detected